4-Thioureidobenzoic acid

HCID 736216CAS 7366-56-5
Substructure searchFind similar structures

Basic information

Standard SMILES
NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey
FOYDMXZTPAEILY-UHFFFAOYSA-N
Molecular formula
C8H8N2O2S
Average molar mass
196.23 g/mol
Monoisotopic mass
196.03064868

Names & identifiers

Preferred name
4-Thioureidobenzoic acid
IUPAC
4-(carbamothioylamino)benzoic acid
English name
(4-CARBOXYPHENYL)THIOUREA
Molecular formula
C8H8N2O2S
Molecular weight
196.23

Names & synonyms

4-Thioureidobenzoic acid7366-56-54-(2-Thioureido)benzoic acid4-carboxyphenylthiourea4-[(Aminothioxomethyl)amino]benzoic acidHHU9SXZ44Xn-(4-carboxyphenyl)thioureaEINECS 230-910-5NSC-49255Benzoic acid, 4-[(aminothioxomethyl)amino]-(P-CARBOXYPHENYL)THIOUREADTXSID40223872
Show more names
RARECHEM AL BO 04444-Thioureidobenzoicaci4-Thioureidobenzoicacid(4-CARBOXYPHENYL)THIOUREA1-(4-CARBOXYPHENY)-2-THIOUREAPhenylthiourea-4-carboxylicacid
NSC 492554-((AMINOTHIOXOMETHYL)AMINO)BENZOIC ACIDBENZOIC ACID, 4-((AMINOTHIOXOMETHYL)AMINO)-RefChem:527019DTXCID70146363230-910-54-(carbamothioylamino)benzoic acid1-(4-carboxyphenyl)-2-thiourea

Database identifiers

CAS
7366-56-5
PubChem CID
736216
DTXSID
DTXSID40223872
UNII
HHU9SXZ44X
EC Number
230-910-5
Nikkaji
J212.363K

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
107 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
255 °C · 255 °C
Boiling point
394.3 · 394.3±44.0 °C(Predicted)
Density
1.508 · 1.508±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
pka
4.04 · 4.04±0.10(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (88.6%)；Skin Irrit. 2 (11.4%)；Skin Sens. 1 (88.6%)；Eye Irrit. 2 (11.4%)；STOT SE 3 (11.4%)

Safety data

ridadr
2811
hs_code
29309090
risk_code
22-36/37/38
Signal word
Danger
Symbol(GHS)
GHS07
safety_code
26-36/37/39

Chemistry & industry

Upstream & downstream products

Suppliers50 total

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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