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3-Bromophenylacetic acid

CAT: 0024-sc-231554ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-231554ASize:5 g
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CAS Number
1878-67-7

Chemical Information

(3-Bromophenyl)acetic acid
CAS Number1878-67-7
PubChem CID74653
IUPAC Name2-(3-bromophenyl)acetic acid
Molecular FormulaC8H7BrO2
Molecular Weight215.04
XLogP2.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity147
SMILES
C1=CC(=CC(=C1)Br)CC(=O)O
InChI
InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
KYNNBXCGXUOREX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3-Bromophenyl)acetic acid
CAS: 1878-67-7
CID: 74653
Formula: C8H7BrO2
MW: 215.04
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.04
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass213.96294
Monoisotopic Mass213.96294
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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