AG00183O

13816-33-6 | Benzonitrile, 4-(1-methylethyl)-

AG00183O

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CAS Number	13816-33-6
Catalog Number	AG00183O(AGN-PC-0JKIPW)
Chemical Name	Benzonitrile, 4-(1-methylethyl)-
EC Number	237-492-3
IUPAC Name	4-propan-2-ylbenzonitrile
InChI	InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
InChI Key	YFDJCWXBKWRDPW-UHFFFAOYSA-N
MDL Number	MFCD00052966
Molecular Formula	C10H11N
Molecular Weight	145.2010
SMILES	CC(C)C1=CC=C(C=C1)C#N
UNII	4V31KQF934
Synonyms	4-Isopropylbenzonitrile, 13816-33-6, Cuminyl nitrile, p-Cyanocumene, Benzonitrile, 4-(1-methylethyl)-, Cuminonitrile, Cuminic nitrile, p-Isopropylbenzonitrile, BENZONITRILE, p-ISOPROPYL-, 4-(1-Methylethyl)benzonitrile, 4-Cyanocumene, 4-(propan-2-yl)benzonitrile, UNII-4V31KQF934, EINECS 237-492-3, 4-propan-2-ylbenzonitrile, BRN 1932883, YFDJCWXBKWRDPW-UHFFFAOYSA-N, 4V31KQF934, MFCD00052966, 4-(methylethyl)benzenecarbonitrile, p-isopropyl-benzonitrile, ACMC-20a3ot, 4-isopropyl-benzonitrile, AC1L1ATL, AC1Q1OJV, DSSTox_CID_27440, DSSTox_RID_82349, DSSTox_GSID_47440, SCHEMBL87339, 4-09-00-01846 (Beilstein Handbook Reference), CHEMBL3560297, DTXSID6047440, CTK3J3003, Benzonitrile,4-(1-methylethyl)-, HMS1718B16, 4-Isopropylbenzonitrile, AldrichCPR, ACT08167, ZINC2019441, Tox21_302580, 6659AA, ANW-55707, SBB086428, AKOS001050879, MCULE-1396175047, NE11069, RTR-005050, VZ35491, KS-00003T06, NCGC00256669-01, AJ-32706, AN-18486, LS-38733, TS-01897, CAS-13816-33-6, TR-005050, FT-0618834, ST50823984, EN300-07986, J-007102, I01-13193, 3-Isopropylbenzonitrile, 4 - isopropylbenzonitrile, C10H11N, Benzonitrilo, 4-(1-metiletil)-, CID26289, C10-H11-N, ACN-042502, 4-Isopropylbenzonitrile, 95% - 1G 1g,

Complexity	155
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	145.089g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	145.205g/mol
Monoisotopic Mass	145.089g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H317-H319-H335-H411
Packing Group	Ⅲ
Precautionary statements	P261-P273-P280-P305+P351+P338
Signal Words	danger
UN Code	UN 3077

Certificate of Analysis

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