3-Isothiocyanatobenzoic acid
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3-Isothiocyanatobenzoic acid
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CAS No:
2131-63-7
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Formula:
C8H5NO2S
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Chemical Name:
3-Isothiocyanatobenzoic acid
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Synonyms:
Benzoic acid,3-isothiocyanato-;Benzoic acid,m-isothiocyanato-;3-Isothiocyanatobenzoic acid;m-Isothiocyanatobenzoic acid;3-Carboxyphenyl isothiocyanate;NSC 53162
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CAS No:
Characteristics
81.75000
2.11910
1.27g/cm3
165 °C @ Solvent: Methanol
381.2ºC at 760mmHg
184.4ºC
1.612
100.4mg/L(25 ºC)
1.72E-06mmHg at 25°C
Safety Information
III
6.1
2811
R20/22;R36/37/38
S26-S36/37/39
P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
Computed Properties
Molecular Weight:179.20
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:179.00409958
Monoisotopic Mass:179.00409958
Topological Polar Surface Area:81.8
Heavy Atom Count:12
Complexity:223
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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