1-bromo-4-(2-chloroethoxy)benzene

• ChemBase ID: 145490
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1cc(ccc1OCCCl)Br
• Canonical SMILES: ClCCOc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrClO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6H2
• InChIKey: VRODDNARFBDTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-chloroethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(2-chloroethoxy)benzene
• Synonyms: 4-Bromophenyl 2-chloroethyl ether; 4-溴苯基 2-氯乙基醚

Database IDs

• CAS Number: 55162-34-0
• EC Number: 259-507-2
• MDL Number: MFCD00000969
• PubChem SID: 24851876; 162239695
• PubChem CID: 108680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.248817
• LogD (pH = 7.4): 3.248817
• Log P: 3.248817
• Molar Refractivity: 49.4873 cm^3
• Polarizability: 19.38859 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC6H4OCH2CH2Cl

DETAILS

Sigma Aldrich - 198757

Packaging
25 g in glass bottle