2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase ID: 83367
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: O1c2c(ccc(c2)C(=O)CCl)OCC1
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9ClO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
• InChIKey: ILEYSCVQRULQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one; 6-Chloroacetyl-1,4-benzodioxane; 2-chloro-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone; 6-氯乙酰基-1,4-苯并二噁烷

Database IDs

• CAS Number: 93439-37-3
• MDL Number: MFCD00099407
• PubChem SID: 162070485; 24877897
• PubChem CID: 2780178

CALCULATED PROPERTIES

• Acid pKa: 15.408383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5813696
• LogD (pH = 7.4): 1.5813696
• Log P: 1.5813696
• Molar Refractivity: 52.1714 cm^3
• Polarizability: 20.25507 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9ClO3

DETAILS

Sigma Aldrich - 532584

Packaging
25 g in glass bottle