(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol

• ChemBase ID: 248052
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c12c(cc(cc1Cl)CO)OCCO2
• Canonical SMILES: OCc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C9H9ClO3/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-4,11H,1-2,5H2
• InChIKey: NZTJZGZSCQLALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
• IUPAC Traditional name: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
• Synonyms: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol

Database IDs

• MDL Number: MFCD06655504
• PubChem SID: 164303962
• PubChem CID: 4962068

CALCULATED PROPERTIES

• Acid pKa: 14.847486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3230733
• LogD (pH = 7.4): 1.3230733
• Log P: 1.3230733
• Molar Refractivity: 48.6361 cm^3
• Polarizability: 19.048792 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%