1-bromo-4-(difluoromethoxy)benzene

• ChemBase ID: 9636
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1c(ccc(c1)Br)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)Br)F
• InChI: InChI=1S/C7H5BrF2O/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H
• InChIKey: ORIYZUFTROJBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(difluoromethoxy)benzene
• Synonyms: 1-Bromo-4-(difluoromethoxy)benzene; 4-(Difluoromethoxy)bromobenzene 97%; 4-(Difluoromethoxy)bromobenzene; p-Difluoromethoxybromobenzene; 4-(Difluoromethoxy)bromobenzene; 1-bromo-4-(difluoromethoxy)benzene; 1-溴-4-(二氟甲氧基)苯

Database IDs

• CAS Number: 5905-69-1
• EC Number: 000-000-0
• MDL Number: MFCD00221465
• Beilstein Number: 2521410
• PubChem SID: 24879329; 160972943
• PubChem CID: 2737007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5110855
• LogD (pH = 7.4): 3.5110855
• Log P: 3.5110855
• Molar Refractivity: 40.1529 cm^3
• Polarizability: 15.479022 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm; 96-98°C/15mm
• Flash Point: 33 °C; 91.4 °F
• Density: 1.631; 1.631 g/mL at 25 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.502(lit.)
• Hydrophobicity(logP): 3.51

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16; 7-26-33-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H4BrOCHF2

DETAILS

Sigma Aldrich - 553425

Packaging
1 g in glass bottle