3-benzylbenzoic acid

CAT: 0127-OR1093142-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1093142-01Size:250 mg

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CAS Number

620-54-2

MDL Number

MFCD01940398

Purity

95%

Smiles

C1cccc (c1) Cc1cccc (c1) C (=O) O

Chemical Information

3-Benzylbenzoic acid

CAS Number	620-54-2
PubChem CID	4124553
IUPAC Name	3-benzylbenzoic acid
Molecular Formula	C14H12O2
Molecular Weight	212.24
XLogP	3.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	231

SMILES

C1=CC=C(C=C1)CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C14H12O2/c15-14(16)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)

InChIKey

WHUFYYNKCXXKSU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 620-54-2

CID: 4124553

Formula: C14H12O2

MW: 212.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.24
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	212.083729621
Monoisotopic Mass	212.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	231
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
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PC102128-01	3,3-Difluoropropanoic acid
OR1010761-01	3,3-Dithiodipropionic Acid
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PC400716-01	3,3-Difluorocyclobutanecarboxylic acid
OR1010742	3,3’-Iminodipropionic Acid

Catalog	Name
AAA62054-01	3-Benzylbenzoic acid
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