AG00HY91

154532-34-0 | 3-tert-Butylbenzonitrile

AG00HY91

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CAS Number	154532-34-0
Catalog Number	AG00HY91(AGN-PC-0JMRJ3)
Chemical Name	3-tert-Butylbenzonitrile
IUPAC Name	3-tert-butylbenzonitrile
InChI	InChI=1S/C11H13N/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
InChI Key	YDWBCSZHGGMJAB-UHFFFAOYSA-N
MDL Number	MFCD08448298
Molecular Formula	C11H13N
Molecular Weight	159.2276
SMILES	N#CC1=CC=CC(C(C)(C)C)=C1
Synonyms	3-(tert-Butyl)benzonitrile, 3-tert-butylbenzonitrile, 154532-34-0, 3-TERT-BUTYL-BENZONITRILE, Benzonitrile,3-butyl-, AC1L3HKR, SCHEMBL179266, 3-tert-butylbenzenecarbonitrile, CTK7C8414, KS-00000REX, 3-(tert-butyl)benzenecarbonitrile, YDWBCSZHGGMJAB-UHFFFAOYSA-N, ZINC5355722, 4837AD, MFCD08448298, SBB087388, AKOS005256465, ACN-042515, EBD2205522, AJ-53903, AK130643, TS-00104, FT-0761135, ST24041677, BENZONITRILE,3-(1,1-DIMETHYLETHYL)-, A809549, I01-7880, 3-Butylbenzonitrile, C11H13N, CID140731, 20651-74-5,

Complexity	191
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	159.105g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	159.232g/mol
Monoisotopic Mass	159.105g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302
Precuationary statements	P280-P305+P351+P338
Siginal words

Certificate of Analysis

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