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1877-72-1

Name 3-Cyanobenzoic acid
CAS 1877-72-1
EINECS(EC#) 217-511-1
Molecular Formula C8H5NO2
MDL Number MFCD00002486
Molecular Weight 147.13
MOL File 1877-72-1.mol
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Chemical Properties

Appearance White Powder
Melting point  220-224 °C (lit.)
Boiling point  267.22°C (rough estimate)
density  1.3067 (rough estimate)
refractive index  1.4700 (estimate)
storage temp.  Store at RT.
solubility  DMSO (Slightly), Methanol (Slightly)
form  Powder
pka 3.60(at 25℃)
color  White to almost white
BRN  1862566
InChI InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey GYLKKXHEIIFTJH-UHFFFAOYSA-N
SMILES C(O)(=O)C1=CC=CC(C#N)=C1
CAS DataBase Reference 1877-72-1(CAS DataBase Reference)
NIST Chemistry Reference Benzoic acid, 3-cyano-(1877-72-1)

Safety Data

Hazard Codes  Xi,Xn
Risk Statements 
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S22:Do not breathe dust .
RIDADR  3439
WGK Germany  3
HazardClass  6.1
PackingGroup  III
HS Code  29269090

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