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97986-06-6

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Basic Information
CAS No.: 97986-06-6
Name: 3-(tert-Butyl)phenyl carbonochloridothioate
Molecular Structure:
Molecular Structure of 97986-06-6 (3-(tert-Butyl)phenyl carbonochloridothioate)
Formula: C11H13 Cl O S
Molecular Weight: 228.74
Synonyms: m-tert-Butylphenylchlorothioformate
Density: 1.123 g/mL at 25oC(lit.)
Boiling Point: 309.4°C at 760 mmHg
Flash Point: >230 °F
Risk Codes: 23/24/25-34
PSA: 41.32000
LogP: 3.88660
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Chemistry

Molecular Structure of 3-(tert-Butyl)phenyl carbonochloridothioate (CAS No.97986-06-6):
 
Molecular Formula: C11H13ClOS
Molecular Weight: 228.7383
CAS No: 97986-06-6
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 42.37 Å2
Index of Refraction: 1.558
Molar Refractivity: 62.86 cm3
Molar Volume: 194.9 cm3
Surface Tension: 41.5 dyne/cm
Density: 1.17 g/cm3
Flash Point: 140.9 °C
Enthalpy of Vaporization: 55.01 kJ/mol
Boiling Point: 309.4 °C at 760 mmHg
Vapour Pressure: 0.000643 mmHg at 25°C
IUPAC Name: O-(3-tert-butylphenyl) chloromethanethioate 
InChI: InChI=1/C11H13ClOS/c1-11(2,3)8-5-4-6-9(7-8)14-10(12)13/h4-7H,1-3H3
InChIKey: ZBPBEXMAUBCCIR-UHFFFAOYAG
Std. InChI: InChI=1S/C11H13ClOS/c1-11(2,3)8-5-4-6-9(7-8)14-10(12)13/h4-7H,1-3H3
Std. InChIKey: ZBPBEXMAUBCCIR-UHFFFAOYSA-N

Safety Profile

Hazard Codes: ToxicT
Risk Statements: 23/24/25-34
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R34:Causes burns.
Safety Statements: 26-27-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S27:Take off immediately all contaminated clothing. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2922 8/PG 2
WGK Germany: 3
HazardClass: 8
PackingGroup: III

Specification

  3-(tert-Butyl)phenyl carbonochloridothioate (CAS No.97986-06-6), its synonyms are Carbonochloridothioic acid, S-[3-(1,1-dimethylethyl)phenyl] ester ; S-(3-tert-Butylphenyl) carbonochloridothioate .