1-bromo-4-(difluoromethyl)benzene

• ChemBase ID: 32936
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: c1(ccc(cc1)C(F)F)Br
• Canonical SMILES: FC(c1ccc(cc1)Br)F
• InChI: InChI=1S/C7H5BrF2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,7H
• InChIKey: HUSPSWKWFREKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(difluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(difluoromethyl)benzene
• Synonyms: 1-Bromo-4-(difluoromethyl)benzene; 4-Bromo-alpha,alpha-difluorotoluene; 1-Bromo-4-(difluoromethyl)benzene; 4-Bromobenzal fluoride; 4-Bromo-α,α-difluorotoluene; 1-Bromo-4-(difluoromethyl)benzene; 4-溴-α,α-二氟甲苯; 1-溴-4-(二氟甲基)苯

Database IDs

• CAS Number: 51776-71-7
• MDL Number: MFCD06657964
• PubChem SID: 160996243
• PubChem CID: 2761183

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1310863
• LogD (pH = 7.4): 3.1310863
• Log P: 3.1310863
• Molar Refractivity: 38.7648 cm^3
• Polarizability: 14.676363 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/53mm; 100°C/53mm
• Flash Point: 188.6 °F; 87 °C; 87°C
• Density: 1.604; 1.604 g/mL at 25 °C
• Refractive Index: 1.514; n20/D 1.514

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrF2

DETAILS

Sigma Aldrich - 722472

Packaging
1 g in glass bottle