2,3-dihydro-1,4-benzodioxine-5-carbonyl chloride

• ChemBase ID: 64423
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C9H7ClO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2
• InChIKey: IEWVBBWTJOHHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carbonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carbonyl chloride
• Synonyms: 2,3-Dihydrobenzo[1,4]dioxine-5-carbonyl chloride

Database IDs

• CAS Number: 38871-41-9
• MDL Number: MFCD04972616
• PubChem SID: 162030162
• PubChem CID: 2795031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6772909
• LogD (pH = 7.4): 1.6772909
• Log P: 1.6772909
• Molar Refractivity: 48.1301 cm^3
• Polarizability: 18.463747 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%