2,6-bis(bromomethyl)naphthalene

• ChemBase ID: 142087
• Molecular Formular: C12H10Br2
• Molecular Mass: 314.0158
• Monoisotopic Mass: 311.91492432
• SMILES: c1cc2cc(ccc2cc1CBr)CBr
• Canonical SMILES: BrCc1ccc2c(c1)ccc(c2)CBr
• InChI: InChI=1S/C12H10Br2/c13-7-9-1-3-11-6-10(8-14)2-4-12(11)5-9/h1-6H,7-8H2
• InChIKey: JRHSGFPVPTWMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(bromomethyl)naphthalene
• IUPAC Traditional name: 2,6-bis(bromomethyl)naphthalene
• Synonyms: 2,6-Bis(bromomethyl)naphthalene; 2,6-bis(bromomethyl)Naphthalene; 2,6-双(溴甲基)萘

Database IDs

• CAS Number: 4542-77-2
• MDL Number: MFCD00228693
• PubChem SID: 162236318; 24883669
• PubChem CID: 3660010

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5081973
• LogD (pH = 7.4): 4.5081973
• Log P: 4.5081973
• Molar Refractivity: 68.209 cm^3
• Polarizability: 26.780737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-187 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H10Br2

DETAILS

Sigma Aldrich - 649546

Packaging
1, 5 g in glass bottle