CAS 116632-23-6 3-Bromo-5-nitrophenol (HCID 10488984)

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Basic information

CAS: 116632-23-6
Standard SMILES: O=[N+]([O-])c1cc(O)cc(Br)c1
InChIKey: VJQGLUHOAIZTNK-UHFFFAOYSA-N
Molecular formula: C6H4BrNO3
Average molar mass: 218 g/mol
Monoisotopic mass: 216.93745509

Names & identifiers

Preferred name: 3-Bromo-5-nitrophenol
IUPAC: 3-bromo-5-nitrophenol
English name: 3-bromo-5-nitrophenol
Molecular formula: C6H4BrNO3
Molecular weight: 218

Names & synonyms

3-bromo-5-nitrophenol116632-23-6DTXSID90440759RefChem:277622DTXCID00391581812-840-2Phenol, 3-bromo-5-nitro-MFCD099659605-bromo-3-nitrophenol3-Bromo-5-nitro-phenolAE-562/43287008SCHEMBL219621

Show more names

3-Bromo-5-nitrophenol96%3-Bromo-5-nitrophenol 97%3-Bromo-5-hydroxynitrobenzenePhenol, 3-bromo-5-nitro- (Related Reference)

VJQGLUHOAIZTNK-UHFFFAOYSA-NSBB095488AKOS016002096CS-W006488AS-20150SY104787EN300-100493F222565

Database identifiers

CAS: 116632-23-6
PubChem CID: 10488984
DTXSID: DTXSID90440759
EC Number: 812-840-2
Nikkaji: J801.812J

Properties

Computed structural properties

XLogP: 3.2
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: 145 °C · 145 °C
Boiling point: 310.4 · 310.4±27.0 °C(Predicted)
Density: 1.881 · 1.881±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 7.38 · 7.38±0.10(Predicted)
color: Yellow
InChI: InChI=1S/C6H4BrNO3/c7-4-1-5(8(10)11)3-6(9)2-4/h1-3,9H
InChIKey: VJQGLUHOAIZTNK-UHFFFAOYSA-N
SMILES: C1(O)=CC([N+]([O-])=O)=CC(Br)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.