3-nitro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 6620
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: c1(cc(cc(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)
• InChIKey: ODCLHXGXGFBBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Nitro-5-(trifluoromethyl)benzoic acid; 3-Nitro-5-(trifluoromethyl)benzoic acid; 3-Carboxy-5-nitrobenzotrifluoride; 3-Carboxy-5-(trifluoromethyl)nitrobenzene; 3-Nitro-5-(trifluoromethyl)benzoic acid 97%; 3-硝基-5-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 328-80-3
• EC Number: 000-000-0
• MDL Number: MFCD00024509
• Beilstein Number: 2284651
• PubChem SID: 160969927
• PubChem CID: 616602

CALCULATED PROPERTIES

• Acid pKa: 3.3386514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3025468
• LogD (pH = 7.4): -0.9689615
• Log P: 2.4486613
• Molar Refractivity: 45.6084 cm^3
• Polarizability: 16.215996 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C; 128 - 129°C; 128-129°C
• Hydrophobicity(logP): 2.737

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%