3-amino-1-(2,6-dichlorophenyl)thiourea

• ChemBase ID: 52095
• Molecular Formular: C7H7Cl2N3S
• Molecular Mass: 236.12158
• Monoisotopic Mass: 234.9737736
• SMILES: NNC(=S)Nc1c(cccc1Cl)Cl
• Canonical SMILES: NNC(=S)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H7Cl2N3S/c8-4-2-1-3-5(9)6(4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: MTLDTBBIPXCMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,6-dichlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,6-dichlorophenyl)thiourea
• Synonyms: 4-(2,6-Dichlorophenyl)-3-thiosemicarbazide; 4-(2,6-Dichlorophenyl)-3-thiosemicarbazide; 4-(2,6-二氯苯)-3-氨基硫脲

Database IDs

• CAS Number: 13207-55-1
• MDL Number: MFCD00041275
• Beilstein Number: 648064
• PubChem SID: 162056858
• PubChem CID: 2758212

CALCULATED PROPERTIES

• Acid pKa: 9.107882
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.6724691
• LogD (pH = 7.4): 2.6708102
• Log P: 2.6788938
• Molar Refractivity: 61.6823 cm^3
• Polarizability: 23.086864 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C (dec); ca 181°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98+%