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Structure

Benzoic acid,3-isothiocyanato-

CAS
2131-63-7
Catalog Number
ACM2131637
Category
Other Products
Molecular Weight
179.2
Molecular Formula
C8H5NO2S

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Specification

Synonyms
3-Isothiocyanatobenzoic acid, Benzoic acid, 3-isothiocyanato-, NSC53162, ALBB-000195, CID75046, 2131-63-7
IUPAC Name
3-isothiocyanatobenzoic acid
Canonical SMILES
C1=CC(=CC(=C1)N=C=S)C(=O)O
InChI Key
PJRBPKOOGLKPFB-UHFFFAOYSA-N
Boiling Point
381.2ºC at 760mmHg
Melting Point
165ºC
Flash Point
184.4ºC
Density
1.27g/cm³
Exact Mass
179.00400
H-Bond Acceptor
3
H-Bond Donor
1
Packing Group
III
Safety Description
S26-S36/37/39
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