5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

• ChemBase ID: 4989
• Molecular Formular: C14H7ClF3NO5
• Molecular Mass: 361.6572896
• Monoisotopic Mass: 360.99648467
• SMILES: O=C(O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
• InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
• IUPAC Traditional name: acifluorfen
• Synonyms: 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID; Acifluorfen; 5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acid; Acifluorfen; 5-(2-Chloro-4-(trifluoroMethyl)phenoxy)-2-nitrobenzoic acid; 5-(2-氯-4-三氟甲基苯氧基)-2-硝基苯甲酸; 三氟羧草醚

Database IDs

• CAS Number: 50594-66-6
• EC Number: 256-634-5
• MDL Number: MFCD00143541
• Beilstein Number: 2953865
• PubChem SID: 160968421; 99443809; 24899078; 24861106
• PubChem CID: 44073
• CHEMBL: 222440
• Chemspider ID: 40113
• DrugBank ID: DB07338
• Wikipedia Title: Acifluorfen

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3629761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.119308
• LogD (pH = 7.4): 1.0248728
• Log P: 4.5529933
• Molar Refractivity: 76.654 cm^3
• Polarizability: 28.269064 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.87
• LOG S: -5.63
• Solubility (Water): 8.52e-04 g/l

PROPERTIES

Safety Information

• RTECS: DG5643070
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-41-50/53
• Safety Statements: 24-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C14H7ClF3NO5

DETAILS

DrugBank - DB07338

Drug information: experimental

Sigma Aldrich - 34311

Legal Information
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