5-chloro-2H-1,3-benzodioxole

• ChemBase ID: 7275
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: c1cc2c(cc1Cl)OCO2
• Canonical SMILES: Clc1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
• InChIKey: ODQPZHOXLYATLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-chloro-2H-1,3-benzodioxole
• Synonyms: 3,4-Methylenedioxychlorobenzene; 5-Chloro-1,3-benzodioxole; 1-Chloro-3,4-methylenedioxybenzene; 5-氯-1,3-苯并二噁唑

Database IDs

• CAS Number: 7228-38-8
• MDL Number: MFCD00010842
• PubChem SID: 160970582; 24857446
• PubChem CID: 138966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2005239
• LogD (pH = 7.4): 2.2005239
• Log P: 2.2005239
• Molar Refractivity: 36.6297 cm^3
• Polarizability: 14.70259 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-187 °C(lit.); 185-187°C
• Flash Point: 201.2 °F; 93°C(201°F); 94 °C
• Density: 1.34 g/mL at 25 °C(lit.); 1.340
• Refractive Index: 1.5560; n20/D 1.556(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5ClO2

DETAILS

Sigma Aldrich - 296481

Packaging
10, 50 g in glass bottle