CAS 1828-58-6 Benzonitrile, 3-bromo-4-hydroxy-5-nitro- (HCID 3014048)

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Basic information

CAS: 1828-58-6
Standard SMILES: N#Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIKey: XLWPYAZLXACFKX-UHFFFAOYSA-N
Molecular formula: C7H3BrN2O3
Average molar mass: 243.01 g/mol
Monoisotopic mass: 241.9327

Names & identifiers

Preferred name: Benzonitrile, 3-bromo-4-hydroxy-5-nitro-
IUPAC: 3-bromo-4-hydroxy-5-nitrobenzonitrile
English name: 3-bromo-4-hydroxy-5-nitrobenzonitrile
Molecular formula: C7H3BrN2O3
Molecular weight: 243.01

Names & synonyms

3-Bromo-4-hydroxy-5-nitrobenzonitrile1828-58-6Benzonitrile, 3-bromo-4-hydroxy-5-nitro-DTXSID30171333RefChem:328031DTXCID7093824MFCD204862653-Bromo-4-hydroxy-5-nitro-BenzonitrileSCHEMBL1735159XLWPYAZLXACFKX-UHFFFAOYSA-N3-nitro-5-bromo-4-hydroxy-benzonitrileDB-065415

Show more names

onitrile, 3-broMo-4-hydroxy-5-nitro-

C91575

Database identifiers

CAS: 1828-58-6
PubChem CID: 3014048
DTXSID: DTXSID30171333
Nikkaji: J624.930B

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 89.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 164 · 164-165 °C
Boiling point: 273.4 · 273.4±40.0 °C(Predicted)
Density: 1.98 · 1.98±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.9 · 2.90±0.38(Predicted)
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H317-H318-H410
Precautionary statements: 261 · P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
Hazard statements: H302-H315-H317-H318-H410
Precautionary statements: P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501