4-chloro-2,6-difluorobenzaldehyde

• ChemBase ID: 29923
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: C(=O)c1c(cc(cc1F)Cl)F
• Canonical SMILES: O=Cc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C7H3ClF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
• InChIKey: GTTVSBCPMJQRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-difluorobenzaldehyde
• IUPAC Traditional name: 4-chloro-2,6-difluorobenzaldehyde
• Synonyms: 4-Chloro-2,6-difluorobenzaldehyde; 4-Chloro-2,6-difluorobenzaldehyde; 4-氯-2,6-二氟苯甲醛

Database IDs

• CAS Number: 252004-45-8
• MDL Number: MFCD03094460
• PubChem SID: 160993230
• PubChem CID: 2773512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5751967
• LogD (pH = 7.4): 2.5751967
• Log P: 2.5751967
• Molar Refractivity: 37.8796 cm^3
• Polarizability: 13.7099495 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-73 °C; 70-74°C

Safety Information

• Storage Warning: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3ClF2O

DETAILS

Sigma Aldrich - 728985

Packaging
1 g in glass bottle