3-Bromo-4-hydroxy-5-methoxycinnamic acid

C10H9BrO4CAS 6948-33-0273.08 g/mol

Open in Covalent MOL file
OOOHBrOH
AlkeneAryl halideCarboxylic acidEtherPhenol

Properties

Molecular formula
C10H9BrO4
Molar mass
273.08 g/mol
Exact mass
271.9684 Da
logP
2.26Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6948-33-0
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)O)Br)O
InChIKey
NGBVBJQUJJKRGF-NSCUHMNNSA-N
InChI
InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+

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Names and synonyms

1 names
  • (2E)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

Work with 3-Bromo-4-hydroxy-5-methoxycinnamic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sinapinic acid530-59-679 % similar 3,4,5-Trimethoxycinnamic acid20329-98-064 % similar 3,4,5-Trimethoxycinnamic acid90-50-664 % similar 5-Bromovanillin2973-76-460 % similar 3,4-Dimethoxycinnamic acid14737-89-459 % similar 3′,4′-Dimethoxycinnamic acid2316-26-959 % similar Ferulic acid1135-24-659 % similar Ferulic acid537-98-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-2 Dimethyl 5-bromoisophthalate51760-21-5

Elsewhere

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