2-chloro-5-nitrobenzaldehyde

• ChemBase ID: 9999
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: C(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
• InChIKey: VFVHWCKUHAEDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-chloro-5-nitrobenzaldehyde
• Synonyms: 2-Chloro-5-nitrobenzaldehyde; 2-Chloro-5-nitrobenzaldehyde; 2-Chloro-5-nitrobenzaldehyde 97%; 2-氯-5-硝基苯甲醛

Database IDs

• CAS Number: 6361-21-3
• EC Number: 228-830-0
• MDL Number: MFCD00007293
• Beilstein Number: 743764
• PubChem SID: 160973306; 24848375; 24855349
• PubChem CID: 72933

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: 16.113005 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77 °C(lit.); 76-77°C; 77-79 °C; 77-81°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive
• RTECS: CU5220000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 139033

Packaging
25, 100 g in poly bottle