1-(2-bromoethyl)naphthalene

• ChemBase ID: 144847
• Molecular Formular: C12H11Br
• Molecular Mass: 235.11974
• Monoisotopic Mass: 234.00441235
• SMILES: c1ccc2c(c1)cccc2CCBr
• Canonical SMILES: BrCCc1cccc2c1cccc2
• InChI: InChI=1S/C12H11Br/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2
• InChIKey: GPHCPUFIWQJZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)naphthalene
• IUPAC Traditional name: 1-(2-bromoethyl)naphthalene
• Synonyms: 1-(2-Bromoethyl)naphthalene; 1-(2-溴乙基)萘

Database IDs

• CAS Number: 13686-49-2
• MDL Number: MFCD00037737
• PubChem SID: 24879815; 162239059
• PubChem CID: 139541

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0241213
• LogD (pH = 7.4): 4.0241213
• Log P: 4.0241213
• Molar Refractivity: 60.1136 cm^3
• Polarizability: 23.975927 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 237-238 °C/760 mmHg(lit.); 237-238°C1.65
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.646 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.638(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11Br

DETAILS

Sigma Aldrich - 559318

Packaging
1, 5 g in glass bottle