CAS 1246213-42-2 2-Bromo-4-tert-butyl-5-nitro-phenol (HCID 59544145)

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Basic information

CAS: 1246213-42-2
Standard SMILES: CC(C)(C)c1cc(Br)c(O)cc1[N+](=O)[O-]
InChIKey: XRWRQOLFLQDWOZ-UHFFFAOYSA-N
Molecular formula: C10H12BrNO3
Average molar mass: 274.11 g/mol
Monoisotopic mass: 273.00005534

Names & identifiers

Preferred name: 2-Bromo-4-tert-butyl-5-nitro-phenol
IUPAC: 2-bromo-4-tert-butyl-5-nitrophenol
English name: 2-BroMo-4-tert-butyl-5-nitro-phenol
Molecular formula: C10H12BrNO3
Molecular weight: 274.11

Names & synonyms

2-bromo-4-tert-butyl-5-nitro-phenol1246213-42-22-bromo-4-tert-butyl-5-nitrophenol2-Bromo-4-(tert-butyl)-5-nitrophenol2-Bromo-4-(1,1-dimethylethyl)-5-nitrophenolstarbld0021322SCHEMBL376867XRWRQOLFLQDWOZ-UHFFFAOYSA-NDTXSID901262080MFCD26393882WS-00158DB-313687

Show more names

Phenol, 2-bromo-4-(1,1-dimethylethyl)-5-nitro-

E72184A1-68818

Database identifiers

CAS: 1246213-42-2
PubChem CID: 59544145
DTXSID: DTXSID901262080

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 246

Physicochemical properties

Boiling point: 317.8 · 317.8±42.0 °C(Predicted)
Density: 1.501 · 1.501±0.06 g/cm3(Predicted)
form: Oil
pka: 6.9 · 6.90±0.24(Predicted)
color: Orange

Chemistry & industry

Applications

Uses2-Bromo-4-(1,1-dimethylethyl)-5-nitrophenol is an intermediate in synthesizing Ivacaftor Carboxylic Acid (I940605). It is an impurity of Ivacaftor (I940600); a drug used in the treatment of cystic fibrosis.