1-(2-bromoethoxy)-4-chlorobenzene

• ChemBase ID: 147950
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1cc(ccc1OCCBr)Cl
• Canonical SMILES: BrCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8BrClO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: YYFLBDSMQRWARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-4-chlorobenzene
• Synonyms: 4-Chlorophenyl 2-bromoethyl ether; 1-(2-BroMoethoxy)-4-chlorobenzene; 1-(2-溴乙氧基)-4-氯苯

Database IDs

• CAS Number: 2033-76-3
• EC Number: 217-994-9
• MDL Number: MFCD00000617
• PubChem SID: 162242131; 24858407
• PubChem CID: 74854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2696044
• LogD (pH = 7.4): 3.2696044
• Log P: 3.2696044
• Molar Refractivity: 49.6528 cm^3
• Polarizability: 19.335978 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.)
• Boiling Point: 165-170 °C/22 mmHg(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: ClC6H4OCH2CH2Br

DETAILS

Sigma Aldrich - 305111

Packaging
5 g in glass bottle