2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride

• ChemBase ID: 91879
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: O1c2c(cccc2)OCC1C(=O)Cl
• Canonical SMILES: ClC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C9H7ClO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2
• InChIKey: UPCGTFBXZKCPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride
• Synonyms: 1,4-Benzodioxan-2-carbonyl chloride 97%; 2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride

Database IDs

• CAS Number: 3663-81-8
• MDL Number: MFCD02180342
• PubChem SID: 162078577
• PubChem CID: 2735447

CALCULATED PROPERTIES

• Acid pKa: 19.063354
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7096475
• LogD (pH = 7.4): 1.7096475
• Log P: 1.7096475
• Molar Refractivity: 46.7038 cm^3
• Polarizability: 18.488909 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%