(1-chloro-3,4-dihydronaphthalen-2-yl)methanol

• ChemBase ID: 42824
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: C1(=C(CCc2c1cccc2)CO)Cl
• Canonical SMILES: OCC1=C(Cl)c2c(CC1)cccc2
• InChI: InChI=1S/C11H11ClO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-4,13H,5-7H2
• InChIKey: IFPWUATXSMOUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloro-3,4-dihydronaphthalen-2-yl)methanol
• IUPAC Traditional name: (1-chloro-3,4-dihydronaphthalen-2-yl)methanol
• Synonyms: (1-Chloro-3,4-dihydro-2-naphthalenyl)methanol

Database IDs

• CAS Number: 128104-82-5
• MDL Number: MFCD12025871
• PubChem SID: 162047587
• PubChem CID: 14819335

CALCULATED PROPERTIES

• Acid pKa: 15.065344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2629316
• LogD (pH = 7.4): 2.2629316
• Log P: 2.2629316
• Molar Refractivity: 55.4297 cm^3
• Polarizability: 20.998318 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%