1-butyl-4-isothiocyanatobenzene

• ChemBase ID: 51946
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: c1(ccc(cc1)CCCC)N=C=S
• Canonical SMILES: CCCCc1ccc(cc1)N=C=S
• InChI: InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
• InChIKey: PXVPXJHMTUKENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-butyl-4-isothiocyanatobenzene
• Synonyms: 4-Butylphenyl isothiocyanate; 4-n-Butylphenyl isothiocyanate; 4-正丁基苯酚硫代异氰酸酯

Database IDs

• CAS Number: 23165-44-8
• MDL Number: MFCD00041102
• Beilstein Number: 2968088
• PubChem SID: 162056709
• PubChem CID: 141004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8421965
• LogD (pH = 7.4): 4.8421984
• Log P: 4.8421984
• Molar Refractivity: 61.9651 cm^3
• Polarizability: 23.367458 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-154°C/14mm; 150-154°C/14mm
• Density: 1.04; 1.040
• Refractive Index: 1.5950

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%