Phenylmalonic acid
C₉H₈O₄·180.160 g/mol·CID 75791
IUPAC: 2-phenylpropanedioic acid
Also known as: 2613-89-0, 2-Phenylmalonic acid, Propanedioic acid, 2-phenyl-, RU78191, 92EX195E1G (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
180.160g/mol
Exact Mass
180.042259Da
Monoisotopic Mass
180.042259Da
XLogP
1.2
Polar Surface Area
74.6Ų
Complexity
192
Formal Charge
0
H-Bond Donors
2
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
✓ 1.2
LogP ≤ 5
✓ 2
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/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
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-methoxycarbonylbenzoic acid
CID 20392 · 180.2 g/mol
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 1549111 · 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)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 636708 · 180.2 g/mol