(2-chlorophenyl)thiourea

• ChemBase ID: 85425
• Molecular Formular: C7H7ClN2S
• Molecular Mass: 186.66188
• Monoisotopic Mass: 186.00184691
• SMILES: N(c1c(cccc1)Cl)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccccc1Cl
• InChI: InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: YZUKKTCDYSIWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)thiourea
• IUPAC Traditional name: 1-(O-chlorophenyl)-2-thiourea
• Synonyms: 1-(2-Chlorophenyl)-2-thiourea; N-(2-Chlorophenyl)thiourea; 1-Chloro-2-thioureidobenzene; 1-(Carbamothioylamino)-2-chlorobenzene; 2-Chlorophenylthiourea; N-(2-Chlorophenyl)thiourea; (o-Chlorophenyl)thiourea; (2-Chlorophenyl)thiourea; 邻氯苯基硫脲; 2-氯苯基硫脲

Database IDs

• CAS Number: 5344-82-1
• EC Number: 226-291-6
• MDL Number: MFCD00004934
• Beilstein Number: 776946
• PubChem SID: 162072541
• PubChem CID: 737139
• Chemspider ID: 644204
• Wikipedia Title: (2-Chlorophenyl)thiourea

CALCULATED PROPERTIES

• Acid pKa: 9.328656
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3712637
• LogD (pH = 7.4): 2.3664916
• Log P: 2.371325
• Molar Refractivity: 52.3934 cm^3
• Polarizability: 19.745333 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.); 143-146°C; 143-146°C; 144 - 146°C; 146°C
• Hydrophobicity(logP): 1.2

Safety Information

• Storage Warning: Very Toxic/Irritant
• RTECS: YS7100000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 28; 28-38-43
• Safety Statements: 22-28-36/37/39-45; 28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H315-H317
• GHS Precautionary statements: P264-P280-P301 + P310; P280F-P301+P310-P302+P350-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H7ClN2S