2-Methylbenzyl isocyanate - CAS 56651-58-2

Name: 2-Methylbenzyl isocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029448
Product Name:	2-Methylbenzyl isocyanate
CAS:	56651-58-2
Synonyms:	1-(isocyanatomethyl)-2-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-(isocyanatomethyl)-2-methylbenzene
Description:	2-Methylbenzyl isocyanate (CAS# 56651-58-2) is a useful research chemical.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	CC1=CC=CC=C1CN=C=O
InChI:	InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
InChI Key:	VNHPWTGETWKSLP-UHFFFAOYSA-N
Boiling Point:	223.6 °C at 760 mmHg
Purity:	95 %
Density:	1.059 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00673058
LogP:	1.83080

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Related Functional Groups

Nitrogen Compounds

[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[62838-59-9]C8H12N2
1-Cyclopentyl-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
KR-20210118280-A	Process of preparing isocyanate compounds comprising non-chlorination derivatives and Composition thereof	20200319
CN-111057002-A	Synthetic method of 2-aminoquinolone compound	20191223
CN-111057002-B	Synthetic method of 2-aminoquinolone compound	20191223
EP-3831806-A1	Diisocyanate composition for optical lens and preparation method thereof	20191206
EP-3831808-A1	Method of preparing diisocyanate composition and optical lens	20191206

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3