名称和标识符别名信息物化性质安全信息国际标准相关数据海关数据相关文献专业数据库参考参考资料相关分类相关产品

邻甲基苯异氰酸酯 | 614-68-6

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中文名称：邻甲基苯异氰酸酯

英文名称： 1-isocyanato-2-methylbenzene

CAS No.： 614-68-6

分子式： C₈H₇NO

分子量： 133.1473

如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击：邻甲基苯异氰酸酯结构式

MSDS：邻甲基苯异氰酸酯MSDS

PubChem CID： 69194

价格行情：邻甲基苯异氰酸酯价格

快速询单国内供应商

邻甲基苯异氰酸酯的其他展现形式

相关化合物

2,6-二异氰酸酯甲苯

2-methyl-m-phenylene diisocyanate

CAS No.：91-08-7
2,6-二乙基异氰酸苯酯

2,6-diethylphenyl isocyanate

CAS No.：20458-99-5
2,6-二甲基苯异氰酸酯

2,6-Dimethylphenyl isocyanate

CAS No.：28556-81-2
2,5-二甲基异氰酸苯酯

2,5-dimethylphenyl isocyanate

CAS No.：40397-98-6
2,4,6-三甲基异氰酸苯酯

2,4,6-Trimethylphenyl isocyanate

CAS No.：2958-62-5
2,3-二甲基异氰酸苯酯

2,3-dimethylphenyl isocyanate

CAS No.：1591-99-7

名称和标识符

MDL	MFCD00002009
InChIKey	VAYMIYBJLRRIFR-UHFFFAOYSA-N
Inchi	1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
SMILES	O=C=NC1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H]
BRN	507985

别名信息

- 中文别名 -

邻甲基苯异氰酸酯
异氰酸邻甲苯酯
邻甲苯基异氰酸酯
邻甲苯异氰酸酯
1-异氰酸根(合)-2-甲基苯

o-Tolyl Isocyanate 异氰酸邻甲苯酯
邻二甲苯异氰酸盐
1-异氰酸-2-甲基苯
2-甲基苯基异氰酸酯

- 英文别名 -

o-Tolyl isocyanate
2-Isocyanatotoluene
1-isocyanato-2-methylbenzene
2-Methylphenyl isocyanate
Isocyanic Acid o-Tolyl Ester

2-Tolyl isocyanate
o-Toluene isocyanate
o-Methylphenyl isocyanate
Benzene, 1-isocyanato-2-methyl-
2-methylphenylisocyanate
o-tolylisocyanate
Isocyanic acid, o-tolyl ester
1-isocyanato-2-methyl-benzene
Tolyl Isocyanate
2-toluene isocyanate
VAYMIYBJLRRIFR-UHFFFAOYSA-N
Isocyanic acid, o-tolyl ester (7CI,8CI)
2-tolylisocyanate
o-tolyl-isocyanate
o-toluyl
MFCD00002009
D78369
EINECS 210-389-0
FT-0612699
1-Isocyanato-2-methylbenzene
EN300-146747
Q26840841
DTXSID7052286
2methyl phenyl isocyanate
AKOS000170052
ortho-Tolylisocyanate
CHEBI:60099
614-68-6
AS-57003
T0320
AI3-28255
2-methyl phenyl isocyanate
VAYMIYBJLRRIFR-UHFFFAOYSA-
SCHEMBL93287
F2190-0555
2-methyl phenylisocyanate
o-Tolyl isocyanate, >=99%
FT-0631937
InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
NS00008795
1-Isocyanato-2-methylbenzene #
o-toluyl isocyanate

物化性质

实验特性

LogP	1.96230
PSA	29.43000
折射率	n20/D 1.535(lit.)
水溶性	Hydrolyzes in water.
沸点	186°C(lit.)
蒸气压	0.7±0.4 mmHg at 25°C
闪点	华氏：197.6 °F 摄氏：92 °C
颜色与性状	不可用
溶解性	不可用
敏感性	Moisture Sensitive
密度	1.074 g/mL at 25 °C(lit.)

计算特性

精确分子量	133.05300
氢键供体数量	0
氢键受体数量	2
可旋转化学键数量	1
同位素质量	133.052763847g/mol
重原子数量	10
复杂度	149
同位素原子数量	0
确定原子立构中心数量	0
不确定原子立构中心数量	0
确定化学键立构中心数量	0
不确定化学键立构中心数量	0
共价键单元数量	1
疏水参数计算参考值（XlogP）	3.1
互变异构体数量	无
表面电荷	0
拓扑分子极性表面积	29.4

安全信息

符号：	GHS07 GHS08
RTECS号	DA3678333
WGK Germany	3
安全术语	6.1
安全说明	S23-S26-S45-S36/37/39
包装等级	II
包装类别	II
风险术语	R20/21/22; R36/37/38
危险等级	6.1
危险品标志	Xn
危险品运输编号	UN 2206 6.1/PG 2
危害声明	H302,H312,H315,H319,H332,H334,H335
警示性声明	P261,P280,P305+P351+P338,P342+P311
提示语	危险
储存条件	0-10°C
PackingGroup	III
危险类别码	20/21/22-36/37/38-42
信号词	Danger
TSCA	Yes
HazardClass	6.1
FLUKA BRAND F CODES	19-21

国际标准相关数据

EINECS	210-389-0

海关数据

海关编码	29299010

相关文献

1. Copper-catalyzed borylamidation of vinyl arenes with isocyanates
Zhenni Su,Yunqiu Feng,Rong Zou,Xianfan Qiu,Jian Wang,Chuanzhou Tao Chem. Commun. 2020 56 7483
2. Synthesis and structural characterisation of dithiocarbamate-stabilised dimeric molybdenum(V) imido complexes via oxo substitution reactions with organic isocyanates
Thérèse A. Coffey,Glyn D. Forster,Graeme Hogarth J. Chem. Soc. Dalton Trans. 1995 2337
3. Notes
Roy J. Gritter,Royce S. Woosley,Peter Walker,A. J. Birch,J. Winter,Karl O. Christe,Attila E. Pavlath,W. Carruthers,G. Harris,I. C. MacWilliam,G. Valkanas,N. K. Roberts,Henri Ulrich,A. A. R. Sayigh,Alwyn G. Evans,B. J. Tabner,Joseph V. Urenovitch,Rade Pejic,Alan G. MacDiarmid,B. R. Brown,A. H. Todd,J. G. Pritchard,R. L. Vollmer,Paul J. Scheuer,Frank Werny,R. K. Smalley,H. Suschitzky,C. D. Foxall,J. W. W. Morgan,D. F. Evans,G. O. P. Doherty,N. B. Haynes,W. B. Whalley,H. J. Rylance J. Chem. Soc. 1963 5544
4. Featuring Xantphos
Piet W. N. M. van Leeuwen,Paul C. J. Kamer Catal. Sci. Technol. 2018 8 26
5. Synthesis of alkynamides through reaction of alkyl- or aryl-substituted alkynylaluminums with isocyanates
Soohong Cho,Yeonjoo Lee,Kyeongmin Lee,Hwiwoong Lee,Yunmi Lee,Byunghyuck Jung Org. Biomol. Chem. 2022 20 139
6. Controlled reduction of isocyanates to formamides using monomeric magnesium
Rohit Kumar,Vishal Sharma,Subhrashis Banerjee,Kumar Vanka,Sakya S. Sen Chem. Commun. 2023 59 2255
7. Interconversion of oxo and imido ligands at a dimolybdenum centre: molecular and electronic structure of [{Mo(η-C5H4Me)(NPh)(μ-NPh)}2]
Malcolm L. H. Green,Graeme Hogarth,Peter C. Konidaris,Philip Mountford J. Chem. Soc. Dalton Trans. 1990 3781
8. Recent developments in the utility of saturated azaheterocycles in peptidomimetics
Manish K. Singh,Mahesh K. Lakshman Org. Biomol. Chem. 2022 20 963
9. Recent developments in the utility of saturated azaheterocycles in peptidomimetics
Manish K. Singh,Mahesh K. Lakshman Org. Biomol. Chem. 2022 20 963
10. Notes
C. A. Bunton,B. N. Hendy,D. Chapman,S. H. Glarum,A. G. Massey,E. Boyland,R. Nery,A. A. R. Sayigh,H. Ulrich,D. A. House,N. F. Curtis,R. F. Evans,W. Kynaston,D. Brown,T. G. Halsall,Irene M. Davidson,O. C. Musgrave,A. B. P. Lever,J. Lewis,R. S. Nyholm,F. H. C. Stewart,C. A. Coulson,T. H. Goodwin,E. J. Keogh,Eva M. Philbin,S. Ushioda,T. S. Wheeler,H. C. E. Mannerskantz,G. W. Parshall,G. Wilkinson J. Chem. Soc. 1963 3137

专业数据库参考

PubChemId	69194

参考资料

Reaxys RN	507985
Beilstein	12(4)1768

邻甲基苯异氰酸酯 | 614-68-6

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