AG003S5O

1877-71-0 | 3-(Methoxycarbonyl)benzoic acid

AG003S5O

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CAS Number	1877-71-0
Catalog Number	AG003S5O(AGN-PC-0LVOLG)
Chemical Name	3-(Methoxycarbonyl)benzoic acid
IUPAC Name	3-methoxycarbonylbenzoic acid
InChI	InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChI Key	WMZNGTSLFSJHMZ-UHFFFAOYSA-N
MDL Number	MFCD00029972
Molecular Formula	C9H8O4
Molecular Weight	180.1574
SMILES	C(=O)(OC)c1cc(C(=O)O)ccc1
Synonyms	3-(Methoxycarbonyl)benzoic acid, 1877-71-0, mono-Methyl isophthalate, Methyl hydrogen isophthalate, Isophthalic acid monomethyl ester, Monomethyl isophthalate, 3-methoxycarbonylbenzoic acid, isophthalic acid methyl ester, mono-Methyl isophthalate, 97%, WMZNGTSLFSJHMZ-UHFFFAOYSA-N, MFCD00029972, Isophthalic acid, methyl ester, ARONIS015903, Isophthalic acid, monomethyl ester, methyl m-phthalate, AC1LCKJE, methyl 3-carboxybenzoate, rarechem al be 0627, Isophthalic acid 1-methyl, AC1Q42YG, AC1Q43IR, IsophthalicAcidMonomethylEster, SCHEMBL39797, iflab-bb f2108-0140, 3-methoxycarbonyl benzoic acid, isophtalic acid monomethyl ester, Jsp003846, KS-00000CCK, DTXSID00345100, Isophthalic acid mono methyl ester, Isophthalic acid mono-methyl ester, ZINC404191, 3-(Methoxycarbonyl)benzoic acid #, ACN-S004078, ALBB-006389, KS-000045ZY, 3-[(methyloxy)carbonyl]benzoic acid, ANW-50359, SBB048186, STK501104, 3-[(methyloxy)-carbonyl]benzoic acid, AKOS000279380, AS06164, CS-W005020, GS-3178, MCULE-7852410862, RP24136, SB01107, TRA0015373, 3-(Methoxycarbonyl)benzenecarboxylic acid, L-PHENYLALANINE, 3,5-DIFLUORO-, AC-15219, AJ-22267, AK-46756, AN-50027, BC208850, BR-46756, SC-02017, SY002944, AB1002704, ST2417401, TR-049650, 4CH-013345, AM20061233, BB 0216386, FT-0628979, M2327, ST45052588, EN300-41770, Benzene-1,3-dicarboxylic acid monomethyl ester, M-2621, M60099, Z-9553, 34567-EP2301536A1, 34567-EP2301538A1, 34567-EP2311455A1, MFCD00029972 (97+%), 877M710, I01-0640, J-012088, J-522606, Z1238477768, Methyl hydrogen isophthalate; Benzene-1,3-dicarboxylic acid monomethyl ester; Isophthalic acid monomethyl ester, L-3,5-DIFLUOROPHE, L-3,5-Difluorophenylalanine, C9H8O4, H-PHE(3,5-DIF)-OH, CID601880, ACN-040637, mono-Methyl isophthalate, 98% - 1G 1g, 1,3-Benzenedicarboxylic acid, monomethyl ester, (S)-2-Amino-3-(3,5-difluorophenyl)propanoic acid, 1679-64-7,

Complexity	212
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.042g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	180.159g/mol
Monoisotopic Mass	180.042g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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