2-(Bromomethyl)-3-nitrobenzoic acid methyl ester

C9H8BrNO4CAS 98475-07-1274.07 g/mol

OON+OO−Br
Alkyl halideEsterNitro

Properties

Molecular formula
C9H8BrNO4
Molar mass
274.07 g/mol
Exact mass
272.9637 Da
Melting point
67–70 °C
logP
2.28Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)Health Hazard (GHS08)

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

Precautionary statements

P203, P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number
98475-07-1
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1CBr
InChIKey
FCGIVHSBEKGQMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3

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Names and synonyms

2 names
  • Benzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester
  • Methyl 2-(bromomethyl)-3-nitrobenzoate

Work with 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester

Similar compounds

Tanimoto similarity of circular fingerprints over the whole catalogue.

Same formula

Elsewhere