4-Isothiocyanatobenzoic acid
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4-Isothiocyanatobenzoic acid
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CAS No:
2131-62-6
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Formula:
C8H5NO2S
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Chemical Name:
4-Isothiocyanatobenzoic acid
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Synonyms:
Benzoic acid,4-isothiocyanato-;Benzoic acid,p-isothiocyanato-;4-Isothiocyanatobenzoic acid;p-Isothiocyanatobenzoic acid;4-Carboxyphenyl isothiocyanate;NSC 52064
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CAS No:
Description
Off-white granular solid
4-isothiocyanatobenzoic acid is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.
Safety Information
2811
R36/37/38
S36/37/39-S26
Xn: Harmful;T: Toxic;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:179.20
XLogP3:3.5
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:215
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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