(3-fluorophenyl)thiourea

• ChemBase ID: 9661
• Molecular Formular: C7H7FN2S
• Molecular Mass: 170.2072832
• Monoisotopic Mass: 170.03139745
• SMILES: c1(cccc(c1)NC(=S)N)F
• Canonical SMILES: NC(=S)Nc1cccc(c1)F
• InChI: InChI=1S/C7H7FN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: YKOBLHQALWQKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)thiourea
• IUPAC Traditional name: 3-fluorophenylthiourea
• Synonyms: 1-(3-Fluorophenyl)-2-thiourea; 1-(3-Fluorophenyl)-2-thiourea 98%; N-(3-Fluorophenyl)thiourea; (3-Fluorophenyl)thiourea; N-(3-fluorophenyl)thiourea; N-(3-氟苯基)硫脲; 1-(3-氟苯基)-2-硫脲

Database IDs

• CAS Number: 458-05-9; 485-05-9
• MDL Number: MFCD00041167
• Beilstein Number: 2718454
• PubChem SID: 160972968; 24884068
• PubChem CID: 2734799

CALCULATED PROPERTIES

• Acid pKa: 9.350027
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9099239
• LogD (pH = 7.4): 1.9053797
• Log P: 1.9099822
• Molar Refractivity: 47.805 cm^3
• Polarizability: 17.525532 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.); 114-117°C; 115 - 117°C; 116°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; 25-36/37/38
• Safety Statements: 26-36-45; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280F-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: FC6H4NHCSNH2

DETAILS

Sigma Aldrich - 654825

Packaging
1, 5 g in glass bottle