CAS: 2131-63-7
名称: 3-isothiocyanatobenzoic acid
SMILES:
C1=CC(=CC(=C1)N=C=S)C(=O)OMolecular Processing
Molecular formula
C8H5NO2S
Molecular weight
179.2
Exact mass
179.0041
XLogP
2.12
TPSA
49.66
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0
Molar refractivity
48.09
Supplementary Information
InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N
同義語
3-Isothiocyanatobenzoic acid2131-63-7Benzoic acid, 3-isothiocyanato-DTXSID00175580NSC 53162RefChem:118406DTXCID8098071671-009-0PJRBPKOOGLKPFB-UHFFFAOYSA-N3-Carboxyphenyl isothiocyanate3-CarboxyphenylisothiocyanateMFCD00041367NSC53162m-carboxyphenyl isothiocyanateSCHEMBL6873023-Isothiocyanatobenzoic acid #ALBB-000195NSC-53162SBB028494AKOS002657883AS-60365DB-045544ST50825136G77579EN300-7373334F008757
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