4-Bromocinnamic acid

CAT: 0127-OR6580-02Size: 500 gDry Ice: NoHazardous: No

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CAT#:0127-OR6580-02Size:500 g

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CAS Number

1200-07-3

Synonyms

3- (4-Bromophenyl) acrylic acid, 3- (4-Bromophenyl) -2-propenoic acid

MDL Number

MFCD00004394

Purity

98%

Smiles

OC(=O)\C=C\c1ccc(Br)cc1

Chemical Information

(2E)-3-(4-bromophenyl)prop-2-enoic acid

See also: p-Bromocinnamic acid (annotation moved to).

CAS Number	1200-07-3
PubChem CID	737158
IUPAC Name	(E)-3-(4-bromophenyl)prop-2-enoic acid
Molecular Formula	C9H7BrO2
Molecular Weight	227.05
XLogP	2.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	181

SMILES

C1=CC(=CC=C1/C=C/C(=O)O)Br

InChI

InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

InChIKey

CPDDDTNAMBSPRN-ZZXKWVIFSA-N

Chemical Structure

2D Structure

CAS: 1200-07-3

CID: 737158

Formula: C9H7BrO2

MW: 227.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.05
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	225.96294
Monoisotopic Mass	225.96294
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR15026-01	2-Bromocinnamic acid
OR1030235-01	2-Bromocinnamic Acid
OR6579-01	3-Bromocinnamic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid
OR1078760-01	4,4'-Isopropylidenediphenoxyacetic Acid

Catalog	Name
MBS6055308-01	4-Bromocinnamic Acid
263191-01	Trans-4-Bromocinnamic acid
242439-01	Trans-4-Bromocinnamic acid 99+%
B2848-06	2-Bromocinnamic Acid
TRC-B685013-2.5G	3-Bromocinnamic acid
FA70077-01	2-Amino-4-bromocinnamic acid
B19990-01	M-Bromocinnamic acid
sc-237155	Trans-2-Bromocinnamic acid
sc-225983	3-Bromocinnamic acid, predominantly trans
sc-272640	Trans-3-Bromocinnamic acid