2,4-dichloronaphthalen-1-ol

• ChemBase ID: 148079
• Molecular Formular: C10H6Cl2O
• Molecular Mass: 213.06004
• Monoisotopic Mass: 211.97957017
• SMILES: c1ccc2c(c1)c(cc(c2O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1O)cccc2
• InChI: InChI=1S/C10H6Cl2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H
• InChIKey: HVLJEMXDXOTWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloronaphthalen-1-ol
• IUPAC Traditional name: 2,4-dichloro-1-naphthol
• Synonyms: 2,4-Dichloro-1-naphthol; 2,4-Dichloronaphthalen-1-ol; 2,4-二氯-1-萘酚

Database IDs

• CAS Number: 2050-76-2
• EC Number: 218-103-6
• MDL Number: MFCD00003931
• PubChem SID: 162242256; 24855172
• PubChem CID: 16313

CALCULATED PROPERTIES

• Acid pKa: 7.110291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8568015
• LogD (pH = 7.4): 3.4039364
• Log P: 3.8672466
• Molar Refractivity: 54.0987 cm^3
• Polarizability: 22.18831 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)
• Vapor Density: 7.3 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 95%; 95+%
• Linear Formula: Cl2C10H5OH

DETAILS

Sigma Aldrich - 251976

Packaging
25 g in glass bottle