13205-48-6

Name 4-(METHYLTHIO)BENZOIC ACID
CAS 13205-48-6
EINECS(EC#) 236-171-5
Molecular Formula C8H8O2S
MDL Number MFCD00002555
Molecular Weight 168.21
MOL File 13205-48-6.mol
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Chemical Properties

Appearance light yellow to beige crystalline powder
Melting point  192-196 °C(lit.)
Boiling point  319.0±25.0 °C(Predicted)
density  1.28±0.1 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
form  powder to crystal
pka 4.28±0.10(Predicted)
color  White to Light yellow
Detection Methods HPLC,NMR
BRN  2082809
InChI InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey KWHCPERWLHBLOT-UHFFFAOYSA-N
SMILES C(O)(=O)C1=CC=C(SC)C=C1
LogP 2.740
CAS DataBase Reference 13205-48-6(CAS DataBase Reference)

Safety Data

Hazard Codes  Xn
Risk Statements 
R36/37/38:Irritating to eyes, respiratory system and skin .
R22:Harmful if swallowed.
Safety Statements 
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
WGK Germany  3
HS Code  29309090
Storage Class 11 - Combustible Solids

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