AG0057GO

7498-54-6 | 3-(tert-Butyl)benzoic acid

AG0057GO

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CAS Number	7498-54-6
Catalog Number	AG0057GO(AGN-PC-0JMQIH)
Chemical Name	3-(tert-Butyl)benzoic acid
IUPAC Name	3-tert-butylbenzoic acid
InChI	InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI Key	PWEJHEZAHNQSHP-UHFFFAOYSA-N
MDL Number	MFCD01463861
Molecular Formula	C11H14O2
Molecular Weight	178.2277
NSC Number	407552
SMILES	O=C(O)C1=CC=CC(C(C)(C)C)=C1
UNII	BF4ZW1Y08W
Synonyms	3-tert-Butylbenzoic acid, 3-(tert-Butyl)benzoic acid, 7498-54-6, m-tert-butylbenzoic acid, 3-tert-Butyl-benzoic acid, Benzoic acid, 3-(1,1-dimethylethyl)-, UNII-BF4ZW1Y08W, BF4ZW1Y08W, NSC407552, m-t-butylbenzoic acid, AC1L3E4N, SCHEMBL179538, CHEMBL306207, CTK2I0907, KS-00000NBT, DTXSID30225941, PWEJHEZAHNQSHP-UHFFFAOYSA-N, ZINC1599877, 3-(1,1-Dimethylethyl)benzoic acid, 9172AE, MFCD01463861, SBB052604, AKOS006344195, Benzoicacid, 3-(1,1-dimethylethyl)-, NSC-407552, AJ-27958, AK154521, SC-38288, TS-02481, AB0001679, Z-4855, AE-562/12222709, Z1741968584, UNII-UGL7Q68L1S component PWEJHEZAHNQSHP-UHFFFAOYSA-N, C11H14O2, CID139037, ACN-044953, 3-(tert-Butyl)benzoic acid, 97% - 1G 1g,

Complexity	191
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.099g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	178.231g/mol
Monoisotopic Mass	178.099g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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