2-Benzoylbenzoic acid

CAT: 0926-FB38104-01Size: 0.5 KgDry Ice: NoHazardous: No

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CAT#:0926-FB38104-01Size:0.5 Kg

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CAS Number

85-52-9

MDL Number

MFCD00002472

Smiles

C1=CC=C (C=C1) C (=O) C2=CC=CC=C2C (=O) O

Molecular Formula

C14H10O3

Molecular Weight

226.23 g/mol

Controlled

Chemical Information

2-Benzoylbenzoic Acid

structure in first source

CAS Number	85-52-9
PubChem CID	6813
IUPAC Name	2-benzoylbenzoic acid
Molecular Formula	C14H10O3
Molecular Weight	226.23
XLogP	2.3
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	292

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)

InChIKey

FGTYTUFKXYPTML-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 85-52-9

CID: 6813

Formula: C14H10O3

MW: 226.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.23
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	226.062994177
Monoisotopic Mass	226.062994177
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AAA62054-01	3-Benzylbenzoic acid
FD41702-01	2,2-Dimethylglutaric acid
AAA07599-01	2,2-Dichloropropanoic Acid
SGB15466-01	2,2-Diethyloctanoic acid
KDA21666-01	2,2-Dimethyltetradecanoic acid
FD22557-01	2,2'-Dithiobisbenzoic acid
FD172313-01	2,2-Dichloropentanoic acid
FB62608	2,2'-Biphenyldicarboxylic acid
PAA25073-01	2,2-Dimethylheptanoic acid
AAA81372	2,2-Dimethylhexanoic Acid

Catalog	Name
415514-01	2-Benzoylbenzoic Acid
0391B 00500	2-Benzoylbenzoic Acid 98%
abx186261-01	3-Benzoylbenzoic Acid
009925	2',4'-Dihydroxy-2-benzoylbenzoic Acid
TRC-B208340-2.5G	4-Benzoylbenzoic acid
abx180291	2-Benzoylbenzoic acid methyl ester
TRC-A587110-25MG	Amino-3-benzoylbenzoic Acid
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)