Basic information
- Name:
Propane,2-isothiocyanato-
- Superlist Name:
- Isopropyl isothiocyanate
- CAS No.:
2253-73-8
- Molecular Structure:
- Formula:
- C4H7NS
- Molecular Weight:
- 101.17
- Synonyms:
- Isothiocyanicacid, isopropyl ester (6CI,7CI,8CI);2-Propylisothiocyanate;isothiocyanic acid isopropyl ester;
- EINECS:
- 218-851-3
- Density:
- 0.93 g/cm3
- Boiling Point:
- 140.7 °C at 760 mmHg
- Flash Point:
- 28.4 °C
- Hazard Symbols:
Xi, 
T- Risk Codes:
- 10-36/37/38-23/24/25
- Safety Description:
- 16-26-36-45-38-36/37/39-28A Details
- Transport Information:
- UN 1993 3/PG 3
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Chemistry
Molecule structure of Propane,2-isothiocyanato- (CAS NO.2253-73-8):
IUPAC Name: 2-Isothiocyanatopropane
Molecular Weight: 101.17008 [g/mol]
Molecular Formula: C4H7NS
XLogP3-AA: 2.4
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 101.02992
MonoIsotopic Mass: 101.02992
Topological Polar Surface Area: 12.4
Heavy Atom Count: 6
Index of Refraction: 1.485
Molar Refractivity: 30.98 cm3
Molar Volume: 107.9 cm3
Surface Tension: 25.3 dyne/cm
Density: 0.93 g/cm3
Flash Point: 28.4 °C
Enthalpy of Vaporization: 36.23 kJ/mol
Boiling Point: 140.7 °C at 760 mmHg
Vapour Pressure: 7.58 mmHg at 25 °C
Sensitive Moisture: sensitive
Canonical SMILES: CC(C)N=C=S
InChI: InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N
EINECS: 218-851-3
Product Categories: Aliphatics
Safety Profile
Hazard Codes: 
Xi, 
T
Risk Statements: 10-36/37/38-23/24/25
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 16-26-36-45-38-36/37/39-28A
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
HazardClass: 8
PackingGroup: III
Specification
Propane,2-isothiocyanato- (CAS NO.2253-73-8) is also named as 2-Isothiocyanatopropane ; 2-Isothiocyanato-propane ; Isopropyl isothiocyanate ; Isopropyl isothiocyanate, 99% ; Isopropylisothiocyanate ; Isothiocyanic acid isopropyl ester .