2-(Methoxycarbonyl)benzoic acid
C₉H₈O₄·180.160 g/mol·CID 20392
IUPAC: 2-methoxycarbonylbenzoic acid
Also known as: 4376-18-5, MONOMETHYL PHTHALATE, Methyl hydrogen phthalate, 1,2-Benzenedicarboxylic acid, monomethyl ester, o-(Methoxycarbonyl)benzoic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
180.160g/mol
Exact Mass
180.042259Da
Monoisotopic Mass
180.042259Da
XLogP
1.1
Polar Surface Area
63.6Ų
Complexity
212
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
4
Rotatable Bonds
3
Heavy Atoms
13
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 180.2 g/mol
MW ≤ 500
✓ 1.1
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
Isomers8 compounds with formula C₉H₈O₄
2-acetyloxybenzoic acid
CID 2244 · 180.2 g/mol
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043 · 180.2 g/mol
3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 979 · 180.2 g/mol
2-(carboxymethyl)benzoic acid
CID 66643 · 180.2 g/mol
(E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 446611 · 180.2 g/mol
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 1549111 · 180.2 g/mol
2-phenylpropanedioic acid
CID 75791 · 180.2 g/mol
(Z)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 636708 · 180.2 g/mol