2,6-dichlorobenzene-1-carbothioamide

• ChemBase ID: 52224
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: C(=S)(c1c(cccc1Cl)Cl)N
• Canonical SMILES: NC(=S)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: KGKGSIUWJCAFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,6-dichlorothiobenzamide
• Synonyms: Chlorothiamide; 2,6-Dichlorothiobenzamide; 2,6-Dichlorothiobenzamide; Chlorthiamid; 2,6-Dichlorothiobenzamide; Chlorthiamid;2,6-Dichlorbenzolcarbothioamid; Chlorthiamide; 2,6-Dichlorobenzenecarbothioamide; Chlorthiamid; 2,6-Dichlorothiobenzamide 98%; 2,6-二氯硫代苯甲酰胺; 2,6-二氯硫代苯甲酰胺; 赛草青; 草克乐

Database IDs

• CAS Number: 1918-13-4
• EC Number: 217-637-7
• MDL Number: MFCD00053523
• Beilstein Number: 1910353
• PubChem SID: 162056987; 24868873
• PubChem CID: 2734819
• Chemspider ID: 2016563
• Wikipedia Title: Chlorthiamide

CALCULATED PROPERTIES

• Acid pKa: 9.850022
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218624
• LogD (pH = 7.4): 2.9232135
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.29968 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153°C; 150/152°C
• Flash Point: >100 °C; >100°C; >100°C(212°F); >212 °F; 147.7 °C
• Density: 1.473 g/cm^3

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: CV3850000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H5Cl2NS

DETAILS

Sigma Aldrich - 45398

Legal Information
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