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P-tert-Butylbenzenethiol

CAT: 0286-B27657Size: 10 gDry Ice: NoHazardous: Yes
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CAT#:0286-B27657Size:10 g
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CAS Number
2396-68-1
UN Code
UN3334
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00022067
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Aviation Regulated Liquid, N.O.S.
DOT Classification
Class 9
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

4-Tert-Butylbenzenethiol
CAS Number2396-68-1
PubChem CID75454
IUPAC Name4-tert-butylbenzenethiol
Molecular FormulaC10H14S
Molecular Weight166.29
XLogP3.8
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity115
SMILES
CC(C)(C)C1=CC=C(C=C1)S
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey
GNXBFFHXJDZGEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Tert-Butylbenzenethiol
CAS: 2396-68-1
CID: 75454
Formula: C10H14S
MW: 166.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.29
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass166.08162162
Monoisotopic Mass166.08162162
Topological Polar Surface Area1 Ų
Heavy Atom Count11
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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