AG00DKFP

5203-15-6 | 4-(2-Methylpropoxy)benzonitrile

AG00DKFP

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CAS Number	5203-15-6
Catalog Number	AG00DKFP(AGN-PC-03HBJM)
Chemical Name	4-(2-Methylpropoxy)benzonitrile
IUPAC Name	4-(2-methylpropoxy)benzonitrile
InChI	InChI=1S/C11H13NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3
InChI Key	QWMUMFXFUCDJJI-UHFFFAOYSA-N
MDL Number	MFCD08274895
Molecular Formula	C11H13NO
Molecular Weight	175.2270
SMILES	N#CC1=CC=C(OCC(C)C)C=C1
Synonyms	4-(2-Methylpropoxy)benzonitrile, 5203-15-6, 4-isobutoxybenzonitrile, 4-iso-butoxybenzonitrile, 4-isobutoxy-benzonitrile, ACMC-209kxg, 4-iso-butoxybenzo-nitrile, SCHEMBL868642, CTK1G3566, DTXSID50619565, QWMUMFXFUCDJJI-UHFFFAOYSA-N, ANW-31394, Benzonitrile, 4-(2-methylpropoxy)-, ZINC19434383, AKOS000175313, AS-42938, DB-071472, TC-120139, FT-0715541, K-9534,

Complexity	184
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	3
Topological Polar Surface Area	33A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

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