4-chloro(2,3,5,6-2H4)benzaldehyde

• ChemBase ID: 138446
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: c1cc(ccc1C=O)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: AVPYQKSLYISFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(2,3,5,6-^2H₄)benzaldehyde
• IUPAC Traditional name: 4-chloro(2,3,5,6-^2H₄)benzaldehyde
• Synonyms: 4-Chlorobenzaldehyde-2,3,5,6-d4; 4-Chlorobenzaldehyde-2,3,5,6-d4; 4-氯苯甲醛-2,3,5,6-d4

Database IDs

• CAS Number: 62285-59-0
• MDL Number: MFCD01075418
• PubChem SID: 24872660; 162232702
• PubChem CID: 16213517

CALCULATED PROPERTIES

• 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: 14.103703 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 45-50 °C(lit.); 46-48°C
• Boiling Point: 213-214 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Mass Shift: M+4

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• 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: 98 atom % D
• Mol. Weight: mol wt 144.51 by atom % calculation
• Linear Formula: ClC6D4CHO

DETAILS

Sigma Aldrich - 491535

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.