3-Bromo-5-nitrobenzoic acid

HCID 239336CAS 6307-83-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
Molecular formula: C7H4BrNO4
Average molar mass: 246.01 g/mol
Monoisotopic mass: 244.93236971

Names & identifiers

Preferred name: 3-Bromo-5-nitrobenzoic acid
IUPAC: 3-bromo-5-nitrobenzoic acid
English name: 3-Bromo-5-nitrobenzoic acid
Molecular formula: C7H4BrNO4
Molecular weight: 246.01

Names & synonyms

3-bromo-5-nitrobenzoic acidDTXSID00286226RefChem:498981DTXCID20237376629-990-86307-83-15-bromo-3-nitrobenzoic acidBenzoic acid, 3-bromo-5-nitro-MFCD001000983-Bromo-5-nitrobenzoicacid3-bromo-5-nitro-benzoic acidSCHEMBL91278

Show more names

3-BR-5-NO2-BENZOIC ACID3-Bromo-5-carboxynitrobenzene3-Bromo-5-nitrobenzoicAcid>Benzoic acid, 3-bromo-5-nitro-3-Bromo-5-nitrobenzoic acid, 99%,3-Bromo-5-nitrobenzoic acid ISO 9001：2015 REACH

3-bromo-5-nitro benzoic acidNSC-44288AC-3918Z424800604NSC44288A199663-Bromo-5-nitrobenzoic aci3-Brom-5-nitro-benzoic acid

Database identifiers

CAS: 6307-83-1
PubChem CID: 239336
DTXSID: DTXSID00286226
EC Number: 629-990-8
Nikkaji: J2.502.323D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 159 · 159-161°C
Boiling point: 376.8 · 376.8±32.0 °C(Predicted)
Density: 1.892 · 1.892±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.09 · 3.09±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2051365 · 2051365
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
CAS DataBase Reference: 6307 · 6307-83-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,N,Xn
Risk Statements: 36 · 36/37/38-50-22
Safety Statements: 26 · 26-36/37/39-61-60-36/37-37
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29163990
risk_code: 36/37/38-50-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-60-36/37-37
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-Bromo-5-nitrobenzoic acid serves as a precursor for synthesizing substituted benzamides via amidation with primary or secondary amines promoted by thionyl chloride under solvent- and catalyst-free conditions, and for producing methyl 3-bromo-5-nitrobenzoate through esterification in acidic methanol[6-7].