AG003DZ1

5381-25-9 | 1-Benzothiophene-3-carboxylic acid

AG003DZ1

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CAS Number	5381-25-9
Catalog Number	AG003DZ1(AGN-PC-0JTLG5)
Chemical Name	1-Benzothiophene-3-carboxylic acid
IUPAC Name	1-benzothiophene-3-carboxylic acid
InChI	InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChI Key	DRBLTQNCQJXSNU-UHFFFAOYSA-N
MDL Number	MFCD01846406
Molecular Formula	C9H6O2S
Molecular Weight	178.2077
SMILES	S1C2=C(C(=C1)C(=O)O)C=CC=C2
Synonyms	1-Benzothiophene-3-carboxylic acid, 5381-25-9, Benzo[b]thiophene-3-carboxylic acid, benzothiophene-3-carboxylic acid, DRBLTQNCQJXSNU-UHFFFAOYSA-N, MFCD01846406, THIANAPHTHENE-3-CARBOXYLIC ACID, Benzothiophene-3-carboxylicacid, AC1LCJCZ, PubChem13463, ACMC-20a10z, SCHEMBL72502, KSC178M8D, KS-00000FOQ, DTXSID50345034, ZINC158707, AC1Q7435, AC1Q7438, ACT02275, ALBB-000361, ANW-52257, SBB007035, STK398230, 1-Benzothiophene-3-carboxylic acid #, AKOS000308267, AS-5647, AS06612, CB-2278, CS-W008166, MCULE-7496972581, RP03107, SDCCGMLS-0065964.P001, VT20004, NCGC00337406-01, AC-24589, AJ-15320, AK-29353, BC222299, BR-29353, EN000643, SC-46218, ST089230, SY021563, AB0003498, ST2408639, TR-019014, AM20061108, B4650, BB 0256475, FT-0607377, W6812, EN300-24693, MFCD01846406 (95%), A26627, S-2899, AB01114763-03, 381B259, I09-1337, J-519712, Z203240846, thiophen-3-ylmethanamine, 3-THIENYLMETHYLAMINE, C9H6O2S, CID601280, A7818, Benzo[b]thiophene-3-carboxylic acid, 96% 1g, Benzothiophene-3-carboxylic acid, 97% - 1G 1g, 27757-86-4, 54903-09-2,

Complexity	193
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.009g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	178.205g/mol
Monoisotopic Mass	178.009g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	65.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number