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

• ChemBase ID: 11216
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: c1(c(cc2c(c1)OCO2)Cl)C=O
• Canonical SMILES: O=Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C8H5ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
• InChIKey: VRNADRCOROWLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-chloro-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-CHLORO-3,4-METHYLENE DIOXYBENZALDEHYDE; 6-Chloro-1,3-benzodioxole-5-carboxaldehyde; 2-Chloro-4,5-(methylenedioxy)benzaldehyde; 6-Chloropiperonal; 6-Chloro-benzo[1,3]dioxole-5-carbaldehyde; 6-Chloro-3,4-methylenedioxybenzaldehyde; 6-Chloropiperonal; 6-Chloro-1,3-benzodioxole-5-carboxaldehyde; 6-氯-3,4-甲基二氧苯甲醛

Database IDs

• CAS Number: 15952-61-1
• MDL Number: MFCD00022953
• Beilstein Number: 155909
• PubChem SID: 160974523
• PubChem CID: 140014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9130263
• LogD (pH = 7.4): 1.9130263
• Log P: 1.9130263
• Molar Refractivity: 43.2137 cm^3
• Polarizability: 16.665333 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 114-117°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05211849

MP Biomedicals Rare Chemical collection