CAS 889939-22-4 4-Bromo-3-fluoro-2-nitrophenol (HCID 53404876)

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Basic information

CAS: 889939-22-4
Standard SMILES: O=[N+]([O-])c1c(O)ccc(Br)c1F
InChIKey: VQSACDGRYKNYRN-UHFFFAOYSA-N
Molecular formula: C6H3BrFNO3
Average molar mass: 235.99 g/mol
Monoisotopic mass: 234.92803328

Names & identifiers

Preferred name: 4-Bromo-3-fluoro-2-nitrophenol
IUPAC: 4-bromo-3-fluoro-2-nitrophenol
English name: 4-Bromo-3-fluoro-2-nitrophenol
Molecular formula: C6H3BrFNO3
Molecular weight: 236

Names & synonyms

4-BROMO-3-FLUORO-2-NITROPHENOL889939-22-4RefChem:290847MFCD188039684-bromo-2-nitro-fluorphenol4-bromo-2-nitro-fluorophenolSCHEMBL1670128VQSACDGRYKNYRN-UHFFFAOYSA-N4-bromo-3-fluoro-2-nitro-phenolDTXSID301305408PKB93922AC7136

Show more names

Phenol, 4-bromo-3-fluoro-2-nitro-AKOS027257764BS-33022SY100550

Database identifiers

CAS: 889939-22-4
PubChem CID: 53404876
DTXSID: DTXSID301305408
EC Number: 979-660-5

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 186

Physicochemical properties

Boiling point: 275.1 · 275.1±35.0 °C(Predicted)
Density: 1.965 · 1.965±0.06 g/cm3(Predicted)
pka: 2.66 · 2.66±0.20(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
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+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

hs_code: 2904990090
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