1-chloro-4-(1,2-dibromoethyl)benzene

• ChemBase ID: 140037
• Molecular Formular: C8H7Br2Cl
• Molecular Mass: 298.40218
• Monoisotopic Mass: 295.8603019
• SMILES: c1cc(ccc1C(CBr)Br)Cl
• Canonical SMILES: BrCC(c1ccc(cc1)Cl)Br
• InChI: InChI=1S/C8H7Br2Cl/c9-5-8(10)6-1-3-7(11)4-2-6/h1-4,8H,5H2
• InChIKey: LBLPNCDPGCZTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(1,2-dibromoethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(1,2-dibromoethyl)benzene
• Synonyms: 1-Chloro-4-(1,2-dibromoethyl)benzene; 1-氯-4-(1,2-二溴乙基)苯

Database IDs

• CAS Number: 23135-16-2
• MDL Number: MFCD00634325
• PubChem SID: 24885248; 162234282
• PubChem CID: 11403793

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.25978
• LogD (pH = 7.4): 4.25978
• Log P: 4.25978
• Molar Refractivity: 55.7102 cm^3
• Polarizability: 21.560875 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7Br2Cl

DETAILS

Sigma Aldrich - 674982

Packaging
10 g in glass bottle