4-Bromomethyl-3-nitrobenzoic acid

C8H6BrNO4CAS 55715-03-2260.04 g/mol

Open in Covalent MOL file
OOHN+OO−Br
Alkyl halideCarboxylic acidNitro

Properties

Molecular formula
C8H6BrNO4
Molar mass
260.04 g/mol
Exact mass
258.9480 Da
logP
2.19Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
55715-03-2
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CBr
InChIKey
QMAHVAFURJBOFV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Bromomethyl-3-nitrobenzoic 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

4-Ethyl-3-nitrobenzoic acid103440-95-573 % similar 3,4-Dinitrobenzoic acid528-45-068 % similar Nitroterephthalic acid610-29-765 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-063 % similar 4-Bromo-3-nitrobenzoic acid6319-40-063 % similar 4-Chloro-3-nitrobenzoic acid96-99-163 % similar 3-Bromo-4-nitrobenzoic acid101420-81-962 % similar 4-Amino-3-nitrobenzoic acid1588-83-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-bromo-4-nitrobenzoate100959-22-6 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4 Methyl 4-bromo-3-nitrobenzoate2363-16-8 Methyl 3-bromo-5-nitrobenzoate6307-87-5 Methyl 2-bromo-5-nitrobenzoate6942-36-5 5'-Bromo-2'-hydroxy-3'-nitroacetophenone70978-54-0 Methyl 5-bromo-2-nitrobenzoate883554-93-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook