4-chlorobenzaldehyde

• ChemBase ID: 138362
• Molecular Formular: C7H5ClO
• Molecular Mass: 141.55965484
• Monoisotopic Mass: 141.0062473
• SMILES: c1cc(ccc1[13CH]=O)Cl
• Canonical SMILES: O=[13CH]c1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H/i5+1
• InChIKey: AVPYQKSLYISFPO-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzaldehyde
• IUPAC Traditional name: 4-chlorobenzaldehyde
• Synonyms: 4-Chlorobenzaldehyde-α-13C; 4-氯苯甲醛-α-13C

Database IDs

• CAS Number: 286013-17-0
• MDL Number: MFCD00190285
• PubChem SID: 24872661; 162232618
• PubChem CID: 16213518

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2897928
• LogD (pH = 7.4): 2.2897928
• Log P: 2.2897928
• Molar Refractivity: 37.4468 cm^3
• Polarizability: 14.094999 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 45-50 °C(lit.)
• Boiling Point: 213-214 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 141.55 by atom % calculation
• Linear Formula: ClC6H413CHO

DETAILS

Sigma Aldrich - 491543

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.