4-(3-chlorophenyl)oxane-4-carbaldehyde

• ChemBase ID: 297626
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: c1cc(cc(c1)Cl)C1(CCOCC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H13ClO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2
• InChIKey: DGVXFYWXCMGXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)oxane-4-carbaldehyde
• IUPAC Traditional name: 4-(3-chlorophenyl)oxane-4-carbaldehyde
• Synonyms: 4-(3-Chlorophenyl)tetrahydropyran-4-carboxaldehyde; 4-3-氯苯基四氢-2H-吡喃4-甲醛

Database IDs

• CAS Number: 902836-60-6
• MDL Number: MFCD08061010
• PubChem SID: 180683157
• PubChem CID: 42553293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3329067
• LogD (pH = 7.4): 2.3329067
• Log P: 2.3329067
• Molar Refractivity: 59.8698 cm^3
• Polarizability: 23.282011 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%