(4-fluorophenyl)thiourea

• ChemBase ID: 9667
• Molecular Formular: C7H7FN2S
• Molecular Mass: 170.2072832
• Monoisotopic Mass: 170.03139745
• SMILES: C(=S)(Nc1ccc(F)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)F
• InChI: InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: BRWKXKNZRVALNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)thiourea
• IUPAC Traditional name: 4-fluorophenylthiourea
• Synonyms: N-(4-Fluorophenyl)thiourea; 1-(4-Fluorophenyl)-2-thiourea; (4-Fluorophenyl)thiourea; N-(4-Fluorophenyl)thiourea; (4-Fluorophenyl)thiourea 98%; 1-(4-氟苯基)-2-硫脲; 4-氟苯硫脲; N-(4-氟苯基)硫脲

Database IDs

• CAS Number: 459-05-2
• EC Number: 000-000-0
• MDL Number: MFCD00041180
• Beilstein Number: 2803645
• PubChem SID: 160972974; 24882528
• PubChem CID: 693061

CALCULATED PROPERTIES

• Acid pKa: 9.515215
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9099424
• LogD (pH = 7.4): 1.90683
• Log P: 1.9099822
• Molar Refractivity: 47.805 cm^3
• Polarizability: 17.525263 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 162-166°C; 163 - 165°C; 163-164°C; 163-167 °C(lit.); 164°C
• Hydrophobicity(logP): 1.19

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-36
• Safety Statements: 26-36; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H319
• GHS Precautionary statements: P280F-P309-P310; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%; 99%
• Linear Formula: FC6H4NHCSNH2

DETAILS

Sigma Aldrich - 632945

Packaging
5 g in glass bottle