(7-chloro-2H-1,3-benzodioxol-5-yl)methanol

• ChemBase ID: 249510
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c12c(OCO2)cc(cc1Cl)CO
• Canonical SMILES: OCc1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C8H7ClO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2,10H,3-4H2
• InChIKey: FSWCGDRZCGPHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-chloro-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (7-chloro-2H-1,3-benzodioxol-5-yl)methanol
• Synonyms: (7-chloro-1,3-benzodioxol-5-yl)methanol

Database IDs

• MDL Number: MFCD06655862
• PubChem SID: 164305420
• PubChem CID: 4962440

CALCULATED PROPERTIES

• Acid pKa: 14.826847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4331741
• LogD (pH = 7.4): 1.4331741
• Log P: 1.4331741
• Molar Refractivity: 43.4456 cm^3
• Polarizability: 17.224022 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%