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2- (4-bromophenyl) acetic acid

CAT: 1266-JH649198Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH649198Size:1 Each
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CAS Number
1878-68-8
UN Code
UN2811
Hazard Statement
Xi
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C8H7BrO2
Molecular Weight
215.04
Product Name Synonym
2- (4-bromophenyl) -acetic acid
Physical Properties
White Solid
Hazardous Class
6.1
Safety Statements
S26-S37/39
Density
1.616 g/cm3
Flash Point
151oC
RIDADR
UN2811
Melting Point
115-118oC

Chemical Information

Benzeneacetic acid, 4-bromo-

4-Bromophenyl acetate is a monocarboxylic acid.

CAS Number1878-68-8
PubChem CID74654
IUPAC Name2-(4-bromophenyl)acetic acid
Molecular FormulaC8H7BrO2
Molecular Weight215.04
XLogP2.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity139
SMILES
C1=CC(=CC=C1CC(=O)O)Br
InChI
InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
QOWSWEBLNVACCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzeneacetic acid, 4-bromo-
CAS: 1878-68-8
CID: 74654
Formula: C8H7BrO2
MW: 215.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.04
XLogP32.3
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
Complexity139
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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