Product Name

  • Name

    4-PHENYLBUTYL ISOTHIOCYANATE

  • EINECS
  • CAS No. 61499-10-3
  • Article Data3
  • CAS DataBase
  • Density 0.98 g/cm3
  • Solubility
  • Melting Point
  • Formula C11H13NS
  • Boiling Point 316.7 °C at 760 mmHg
  • Molecular Weight 191.297
  • Flash Point 151.4 °C
  • Transport Information 2927
  • Appearance
  • Safety 23-26-36/37/39-45
  • Risk Codes 20/21/22-34
  • Molecular Structure Molecular Structure of 61499-10-3 (4-PHENYLBUTYL ISOTHIOCYANATE)
  • Hazard Symbols
  • Synonyms 4-Phenylbutylisothiocyanate;Phenylbutyl isothiocyanate;
  • PSA 44.45000
  • LogP 3.11210

Benzene, (4-isothiocyanatobutyl)- Specification

This chemical is called Benzene, (4-isothiocyanatobutyl)-, and its CAS registry number is 61499-10-3. With the molecular formula of C11H13NS, its molecular weight is 191.29.

Other characteristics of the Benzene, (4-isothiocyanatobutyl)- can be summarised as followings: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 4.1; (5)ACD/BCF (pH 5.5): 763.89; (6)ACD/BCF (pH 7.4): 763.89; (7)ACD/KOC (pH 5.5): 4029.73; (8)ACD/KOC (pH 7.4): 4029.73; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 61.07 cm3; (15)Molar Volume: 194.4 cm3; (16)Polarizability: 24.21×10-24cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 151.4 °C; (20)Enthalpy of Vaporization: 53.58 kJ/mol; (21)Boiling Point: 316.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000749 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, respiratory system, skin or if swallowed. It causes burns. You should wear suitable protective clothing to avoid contacting with skin and eyes. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: S=C=N\CCCCc1ccccc1
2.InChI: InChI=1/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
3.InChIKey: CCBQOLFAKKAMLD-UHFFFAOYAM

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