CAS 5470-65-5 3-Bromo-4-nitrophenol (HCID 21647)

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Basic information

CAS: 5470-65-5
Standard SMILES: O=[N+]([O-])c1ccc(O)cc1Br
InChIKey: SZYVPWPBRABKAB-UHFFFAOYSA-N
Molecular formula: C6H4BrNO3
Average molar mass: 218 g/mol
Monoisotopic mass: 216.93745509

Names & identifiers

Preferred name: 3-Bromo-4-nitrophenol
IUPAC: 3-bromo-4-nitrophenol
English name: 3-Bromo-4-nitrophenol
Molecular formula: C6H4BrNO3
Molecular weight: 218

Names & synonyms

3-BROMO-4-NITROPHENOLRefChem:498715965-190-85470-65-53-Bromo-4-nitro-phenolPhenol, 3-bromo-4-nitro-MFCD09907826NSC 27960K3X638NTR8Phenol, 3-?bromo-?4-?nitro-NSC279603- bromo-4-Nitrophenol

Show more names

NSC 27964-Nitro-3-bromophenol

NSC-27960UNII-K3X638NTR8SCHEMBL229154Phenol, 3-bromo-4-nitro- (8CI)(9CI)SCHEMBL29766271DTXSID70203167SZYVPWPBRABKAB-UHFFFAOYSA-NSBB095487

Database identifiers

CAS: 5470-65-5
PubChem CID: 21647
DTXSID: DTXSID70203167
UNII: K3X638NTR8
EC Number: 965-190-8
Nikkaji: J801.811A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 125 · 125-1270C
Boiling point: 306.7 · 306.7±27.0 °C(Predicted)
Density: 1.881 · 1.881±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
pka: 6.32 · 6.32±0.10(Predicted)
color: Yellow to Brown
FDA UNII: 3 X638NTR8 · K3X638NTR8
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

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

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