AG003B9S

56309-60-5 | 2-(Tert-butyl)phenyl isocyanate

AG003B9S

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CAS Number	56309-60-5
Catalog Number	AG003B9S(AGN-PC-0KK7A4)
Chemical Name	2-(Tert-butyl)phenyl isocyanate
IUPAC Name	1-tert-butyl-2-isocyanatobenzene
InChI	InChI=1S/C11H13NO/c1-11(2,3)9-6-4-5-7-10(9)12-8-13/h4-7H,1-3H3
InChI Key	YQQNLONQWMLAQX-UHFFFAOYSA-N
MDL Number	MFCD00831041
Molecular Formula	C11H13NO
Molecular Weight	175.2270
SMILES	O=C=Nc1ccccc1C(C)(C)C
Synonyms	2-(Tert-Butyl)Phenyl Isocyanate, 56309-60-5, 2-(tert-butyl)phenylisocyanate, 2-tert-Butylphenyl isocyanate, 1-tert-butyl-2-isocyanatobenzene, 1-tert-butyl-2-isocyanato-benzene, Benzene, 1-(1,1-dimethylethyl)-2-isocyanato-, ACMC-20anmp, AC1MC3WD, t-butyl phenyl isocyanate, AC1Q1LS9, SCHEMBL58726, 2-(tert-butyl)benzenisocyanate, CTK1G8770, DTXSID10370887, BUTTPARK 95\04-27, ZINC161608, KS-000010QQ, 1-(tert-Butyl)-2-isocyanatobenzene, 2-tert-Butylphenyl isocyanate, 98%, MFCD00831041, SBB089066, AKOS009157669, AS06139, CM13761, RP02920, AS-19820, ZB007633, DB-052888, TC-170296, FT-0608924, Y9480, A830994, J-503660, I14-49348, 2- phenylIsocyanate, C11H13NO, ZINC00161608, CID2735694,

Complexity	211
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	175.1g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	175.231g/mol
Monoisotopic Mass	175.1g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	29.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H312-H315-H319-H332-H334-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P342+P311
UN Code	UN 2810

Certificate of Analysis

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