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3-Bromocinnamic acid

CAT: 0572-TRC-B685013-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B685013-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32862-97-8
Synonyms
meta-Bromocinnamic acid; (E)-3-(3-Bromophenyl)acrylic acid; (2E)-3-(m-Bromophenyl)-2-propenoic acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC(=O)\C=C\c1cccc(Br)c1
Molecular Formula
C9 H7 Br O2
Molecular Weight
227.05
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
Additionnal Information
IUPAC name: (E)-3-(3-bromophenyl)prop-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

m-Bromocinnamic acid
CAS Number32862-97-8
PubChem CID776461
IUPAC Name(E)-3-(3-bromophenyl)prop-2-enoic acid
Molecular FormulaC9H7BrO2
Molecular Weight227.05
XLogP2.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity189
SMILES
C1=CC(=CC(=C1)Br)/C=C/C(=O)O
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey
YEMUSDCFQUBPAL-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of m-Bromocinnamic acid
CAS: 32862-97-8
CID: 776461
Formula: C9H7BrO2
MW: 227.05
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight227.05
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass225.96294
Monoisotopic Mass225.96294
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity189
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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