1-bromo-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 50859
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: C(c1cc(cc(c1)[N+](=O)[O-])Br)(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
• InChIKey: YHTVYRKVFAFVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 5-Bromo-3-(Trifluoromethyl)nitrobenzene; 1-Bromo-3-nitro-5-(trifluoromethyl)benzene; 3-Bromo-5-nitrobenzotrifluoride; 1-Bromo-3-nitro-5-(trifluoromethyl)benzene; 3-Bromo-5-nitrobenzotrifluoride 97%; 3-Bromo-5-nitrobenzotrifluoride; 3-溴-5-硝基三氟甲苯

Database IDs

• CAS Number: 630125-49-4
• MDL Number: MFCD03788719
• PubChem SID: 162055622
• PubChem CID: 7015411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5598311
• LogD (pH = 7.4): 3.5598311
• Log P: 3.5598311
• Molar Refractivity: 45.975 cm^3
• Polarizability: 16.866507 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.515

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P337+P313

Product Information

• Purity: 97%; 98%