5-chloro-6-(chloromethyl)-2H-1,3-benzodioxole

• ChemBase ID: 146527
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1c(c(cc2c1OCO2)Cl)CCl
• Canonical SMILES: ClCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2
• InChIKey: APJKOQPCHGXQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(chloromethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-chloro-6-(chloromethyl)-2H-1,3-benzodioxole
• Synonyms: 5-Chloro-6-chloromethyl-1,3-benzodioxole; 2-Chloro-4,5-(methylenedioxy)benzyl chloride; 6-Chloropiperonyl chloride; 6-氯-3,4-亚甲基二氧苄氯; 6-氯胡椒氯

Database IDs

• CAS Number: 23468-31-7
• EC Number: 245-678-0
• MDL Number: MFCD00005822
• Beilstein Number: 150802
• PubChem SID: 162240721; 24848555
• PubChem CID: 90113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.787766
• LogD (pH = 7.4): 2.787766
• Log P: 2.787766
• Molar Refractivity: 46.4966 cm^3
• Polarizability: 18.425003 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66°C; 64-66 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C8H6Cl2O2

DETAILS

Sigma Aldrich - 147486

Packaging
5 g in glass bottle