4-chloro-3-nitrobenzaldehyde

• ChemBase ID: 89423
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: O=Cc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
• InChIKey: HETBKLHJEWXWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-chloro-3-nitrobenzaldehyde
• Synonyms: 3-Nitro-4-chlorobenzaldehyde; 4-Chloro-3-nitrobenzaldehyde; 4-Chloro-3-nitrobenzaldehyde 97%; 4-chloro-3-nitrobenzaldehyde; 4-氯-3-硝基苯甲醛

Database IDs

• CAS Number: 16588-34-4
• EC Number: 240-645-7
• MDL Number: MFCD00007078
• Beilstein Number: 778323
• PubChem SID: 162076303; 24892812
• PubChem CID: 85505

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 16.129442 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.); 61-65°C; 62-64°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05203240

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C58703

Packaging
5, 25 g in glass bottle