4-chloro-2-nitrobenzaldehyde

• ChemBase ID: 68061
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: C(=O)c1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
• InChIKey: MZPNQUMLOFWSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-chloro-2-nitrobenzaldehyde
• Synonyms: 4-Chloro-2-nitrobenzaldehyde; 4-Chloro-2-nitrobenzaldehyde; 2-Nitro-4-chlorobenzaldehyde; 4-氯-2-硝基苯甲醛

Database IDs

• CAS Number: 5551-11-1; 5551/11/1
• EC Number: 226-915-7
• MDL Number: MFCD00056104
• PubChem SID: 162033793; 24892717
• PubChem CID: 79674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.229777
• LogD (pH = 7.4): 2.229777
• Log P: 2.229777
• Molar Refractivity: 43.7673 cm^3
• Polarizability: 16.104372 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 47-51°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H4ClNO3

DETAILS

Sigma Aldrich - C4753

Packaging
250 mg in poly bottle
5 g in poly bottle