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

• ChemBase ID: 264046
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1c2c(cc(c1Cl)CO)OCO2
• Canonical SMILES: OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C8H7ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2,10H,3-4H2
• InChIKey: ADHYYNHCXPPVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (6-chloro-2H-1,3-benzodioxol-5-yl)methanol
• Synonyms: (6-chloro-2H-1,3-benzodioxol-5-yl)methanol; 6-Chloro-1,3-benzodioxole-5-methanol; 2-Chloro-4,5-(methylenedioxy)benzyl alcohol; 6-Chloropiperonyl alcohol; 6-氯-3,4-亚甲基二氧苄乙醇

Database IDs

• CAS Number: 2591-25-5
• MDL Number: MFCD00051727
• Beilstein Number: 150801
• PubChem SID: 164319956
• PubChem CID: 7015319

CALCULATED PROPERTIES

• Acid pKa: 14.644912
• 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: 17.203764 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C; 68-72°C
• Hydrophobicity(logP): 1.454

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%