2,6-dichloro-4-methylphenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 157052
• Molecular Formular: C9H11Cl2O3PS
• Molecular Mass: 301.126601
• Monoisotopic Mass: 299.9543572
• SMILES: Cc1cc(c(c(c1)Cl)OP(=S)(OC)OC)Cl
• Canonical SMILES: COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC
• InChI: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
• InChIKey: OBZIQQJJIKNWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylphenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: tolclofos-methyl
• Synonyms: O-(2,6-Dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate; Tolclofos-methyl; O-(2,6-二氯-4-甲苯基)-O,O-二甲基硫代磷酸酯; 甲基立枯磷

Database IDs

• CAS Number: 57018-04-9
• EC Number: 260-515-3
• MDL Number: MFCD00078741
• Beilstein Number: 2136521
• PubChem SID: 162251189; 24862652
• PubChem CID: 91664

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.383117
• LogD (pH = 7.4): 4.383117
• Log P: 4.383117
• Molar Refractivity: 70.5181 cm^3
• Polarizability: 28.389954 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TF0460000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H11Cl2O3PS

DETAILS

Sigma Aldrich - 31209

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36641

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH