4-[(Aminothioxomethyl)amino]benzoic acid
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![4-[(Aminothioxomethyl)amino]benzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/52198e33611547e69055785a2c5360f6.png "4-[(Aminothioxomethyl)amino]benzoic acid")
4-[(Aminothioxomethyl)amino]benzoic acid
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CAS No:
7366-56-5
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Formula:
C8H8N2O2S
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Chemical Name:
4-[(Aminothioxomethyl)amino]benzoic acid
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Synonyms:
Benzoic acid,4-[(aminothioxomethyl)amino]-;Benzoic acid,p-(thioureido)-;4-[(Aminothioxomethyl)amino]benzoic acid;(p-Carboxyphenyl)thiourea;4-Thioureidobenzoic acid;N-(4-Carboxyphenyl)thiourea;NSC 49255;Thiourea,4-carboxyphenyl-;4-Carboxyphenylthiourea
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CAS No:
4-[(Aminothioxomethyl)amino]benzoic acid Basic Attributes
196.23
196.23
2805627
230-910-5
HHU9SXZ44X
49255
DTXSID40223872
29309090
Safety Information
III
IRRITANT
2811
22-36/37/38
26-36/37/39
P261, P264, P270, P271, P272, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, P501
H301
|Danger|H301 (88.37%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-[(Aminothioxomethyl)amino]benzoic acid Use and Manufacturing
A mixture of 4-(3-benzoylthioureido)benzoic acid (7) (10.0 mmol) and 10percent sodium hydroxide (10.0 mmol) in water (20 mL) was heated under reflux for 30 min. The reaction mixture was cooled and neutralized by HCl. The formed product was filtered off, washed with water, driedand crystallized from butanol to give a white powder in 93percent yield. mp > 300 C;mmax (KBr) 3440, 3339, 3279, 3170, 1684, 1291 cm-1; dH (300 MHz, DMSO-d6) 12.72 (1H, br s, COOH), 9.96 (1H, s, NH), 7.54–7.90 (4H, m, ArH’s), 3.37 (1H, s, NH2); m/z (EI, 70 eV) 196(10), 179(98), 162(98), 134(75), 120(95), 92(35); Elem.Anal. Calcd for C8H8N2O2S (196.23): C, 48.97; H, 4.11; N, 14.28. Found: C, 48.84;H, 4.07; N, 14.24.
Computed Properties
Molecular Weight:196.23
XLogP3:1.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:196.03064868
Monoisotopic Mass:196.03064868
Topological Polar Surface Area:107
Heavy Atom Count:13
Complexity:212
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-[(Aminothioxomethyl)amino]benzoic acid
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