(5-chloro-2-methoxyphenyl)thiourea

• ChemBase ID: 52327
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: N(C(=S)N)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1NC(=S)N)Cl
• InChI: InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
• InChIKey: SEMNHAXMORNHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methoxyphenyl)thiourea
• IUPAC Traditional name: 5-chloro-2-methoxyphenylthiourea
• Synonyms: 1-(5-Chloro-2-methoxyphenyl)-2-thiourea; 5-Chloro-2-methoxyphenylthiourea; N-(5-Chloro-2-methoxyphenyl)thiourea; N-(5-氯-2-甲氧基苯基)硫脲

Database IDs

• CAS Number: 63980-69-8
• EC Number: 000-000-0
• MDL Number: MFCD00041169
• Beilstein Number: 2840488
• PubChem SID: 162057090
• PubChem CID: 2732660

CALCULATED PROPERTIES

• Acid pKa: 10.863606
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.213652
• LogD (pH = 7.4): 2.213512
• Log P: 2.2136536
• Molar Refractivity: 58.8566 cm^3
• Polarizability: 22.255596 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C; 144-148°C; 145°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: YS5950000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%