dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 158412
• Molecular Formular: C13H19ClNO3PS2
• Molecular Mass: 367.851621
• Monoisotopic Mass: 367.02324978
• SMILES: CC(C)N(c1ccc(cc1)Cl)C(=O)CSP(=S)(OC)OC
• Canonical SMILES: COP(=S)(SCC(=O)N(c1ccc(cc1)Cl)C(C)C)OC
• InChI: InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3
• InChIKey: NXQDBZGWYSEGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: anilofos
• Synonyms: S-[2-(4-Chloro-N-isopropylanilino)-2-oxoethyl]-O,O′-dimethyl dithiophosphate; Anilofos; O,O-二甲基-S-4-氯-N-异丙基苯胺基甲酰甲基二硫代磷酸酯; 莎稗磷

Database IDs

• CAS Number: 64249-01-0
• EC Number: 264-756-5
• MDL Number: MFCD01311803
• Beilstein Number: 2395778
• PubChem SID: 162252548; 24863577
• PubChem CID: 91687

CALCULATED PROPERTIES

• Acid pKa: 13.390329
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6007226
• LogD (pH = 7.4): 3.600722
• Log P: 3.6007226
• Molar Refractivity: 93.983 cm^3
• Polarizability: 37.4766 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TD5185000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H19ClNO3PS2

DETAILS

Sigma Aldrich - 37876

Legal Information
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