Product Name

  • Name

    3-BROMOPROPANE-1-THIOL

  • EINECS
  • CAS No. 75694-39-2
  • Density 1.472 g/cm3
  • Solubility
  • Melting Point
  • Formula C3H7BrS
  • Boiling Point 169 °C at 760 mmHg
  • Molecular Weight 155.059
  • Flash Point 56 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 75694-39-2 (3-BROMOPROPANE-1-THIOL)
  • Hazard Symbols
  • Synonyms 3-bromopropane-1-thiol;
  • PSA 38.80000
  • LogP 1.70120

Synthetic route

3-sulfanylpropanol
19721-22-3

3-sulfanylpropanol

3-bromo-propane-1-thiol
75694-39-2

3-bromo-propane-1-thiol

Conditions
ConditionsYield
With phosphorus tribromide at -5℃;
2-chloro-6-(trifluoromethyl)nicotinonitrile
386704-06-9

2-chloro-6-(trifluoromethyl)nicotinonitrile

3-bromo-propane-1-thiol
75694-39-2

3-bromo-propane-1-thiol

C10H8BrF3N2S

C10H8BrF3N2S

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 12h;

1-Propanethiol, 3-bromo- Specification

This chemical is called 1-Propanethiol, 3-bromo-, and its systematic name is 3-bromopropane-1-thiol. With the molecular formula of C3H7BrS, its molecular weight is 155.06. The CAS registry number of the chemical is 75694-39-2.

Other characteristics of 1-Propanethiol, 3-bromo- can be summarised as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.12; (6)ACD/BCF (pH 7.4): 18.08; (7)ACD/KOC (pH 5.5): 276.87; (8)ACD/KOC (pH 7.4): 276.16; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 31.57 cm3; (15)Molar Volume: 105.2 cm3; (16)Polarizability: 12.51×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.472 g/cm3; (19)Flash Point: 56 °C; (20)Enthalpy of Vaporization: 38.87 kJ/mol; (21)Boiling Point: 169 °C at 760 mmHg; (22)Vapour Pressure: 2.09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: BrCCCS
2.InChI: InChI=1/C3H7BrS/c4-2-1-3-5/h5H,1-3H2
3.InChIKey: PLMNEJBJFZHNGF-UHFFFAOYAG
4.Std. InChI: InChI=1S/C3H7BrS/c4-2-1-3-5/h5H,1-3H2
5.Std. InChIKey: PLMNEJBJFZHNGF-UHFFFAOYSA-N

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