1-(chloromethyl)-2-methylnaphthalene

• ChemBase ID: 149055
• Molecular Formular: C12H11Cl
• Molecular Mass: 190.66874
• Monoisotopic Mass: 190.05492803
• SMILES: Cc1ccc2ccccc2c1CCl
• Canonical SMILES: ClCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C12H11Cl/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,8H2,1H3
• InChIKey: STBYRSZXHDPASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-methylnaphthalene
• IUPAC Traditional name: 1-(chloromethyl)-2-methylnaphthalene
• Synonyms: 1-Chloromethyl-2-methylnaphthalene; 1-(chloromethyl)-2-methylnaphthalene; 1-氯甲基-2-甲基萘

Database IDs

• CAS Number: 6626-23-9
• EC Number: 229-587-3
• MDL Number: MFCD00004043
• PubChem SID: 24892775; 162243224
• PubChem CID: 81106

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.063386
• LogD (pH = 7.4): 4.063386
• Log P: 4.063386
• Molar Refractivity: 57.4163 cm^3
• Polarizability: 23.32222 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 62°C; 59-62 °C(lit.)
• Hydrophobicity(logP): 4.327

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• 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 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3C10H6CH2Cl

DETAILS

Sigma Aldrich - C53205

Packaging
25 g in glass bottle