3-Bromocinnamic acid methyl ester

CAT: 0926-FB67068-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FB67068-01Size:5 g

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CAS Number

3650-77-9

Synonyms

3- (3-Bromophenyl) acrylic acid methyl ester

MDL Number

MFCD00296965

Smiles

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

Molecular Formula

C10H9BrO2

Molecular Weight

241.08 g/mol

Controlled

Chemical Information

Methyl 3-bromocinnamate, predominantly trans

CAS Number	3650-77-9
PubChem CID	1482751
IUPAC Name	methyl (E)-3-(3-bromophenyl)prop-2-enoate
Molecular Formula	C10H9BrO2
Molecular Weight	241.08
XLogP	2.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	201

SMILES

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

InChI

InChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+

InChIKey

GPBINNSHRSTZQE-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 3650-77-9

CID: 1482751

Formula: C10H9BrO2

MW: 241.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	241.08
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	239.97859
Monoisotopic Mass	239.97859
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	201
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
FB67241-01	3-Bromocinnamic acid ethyl ester
FB70925	3-Bromocinnamic acid
FB12566-01	4-Bromocinnamic acid
PAA44023-01	3-Oxopomolic acid methyl ester
FI70450-01	3-Iodobenzoic acid methyl ester
FC70223	3-Cyanomethylbenzoic acid methyl ester
FC166909-01	3-Cyanopropionic acid methyl ester
FN106360-01	3-Nitrobenzoic acid methyl ester
FM67168-01	3-Methoxycinnamic acid methyl ester
SDA23450-01	3-Methyl-4-isoxazolecarboxylic acid methyl ester

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