2-Amino-4-hydroxybenzothiazole

HCID 24057

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Basic information

CAS: 7471-03-6
Standard SMILES: Nc1nc2c(O)cccc2s1
InChIKey: PFQJPSASUCHKRO-UHFFFAOYSA-N
Molecular formula: C7H6N2OS
Average molar mass: 166.2 g/mol
Monoisotopic mass: 166.02008381

Names & identifiers

Preferred name: 2-Amino-4-hydroxybenzothiazole
IUPAC: 2-amino-1,3-benzothiazol-4-ol
English name: 2-Amino-4-hydroxybenzothiazole
Molecular formula: C7H6N2OS
Molecular weight: 166.2

Names & synonyms

2-Amino-4-hydroxybenzothiazole7471-03-62-amino-1,3-benzothiazol-4-ol4-Benzothiazolol, 2-amino-2-aminobenzothiazol-4-ol4-Hydroxy-2-aminobenzothiazoleOBI166S5VMBENZOTHIAZOLE, 2-AMINO-4-HYDROXY-UNII-OBI166S5VMNSC 403535NSC-403535BRN 0136771

Show more names

2-AMINO-BENZOTHIAZOL-4-OL2-amino-4-hydroxy-benzothiazol2-Amino-4-hydroxy-1,3-benzothiazole4-Benzothiazolol,2-amino-(6CI,7CI,9CI)2-Amino-1,3-benzothiazol-4-ol, 4-Hydroxy-1,3-benzothiazole-2-amine

2-AMINO-4-BENZOTHIAZOLOLDTXSID202256924-BENZOTHIAZOLOL, 2-AMINO4-27-00-05445 (Beilstein Handbook Reference)RefChem:85204DTXCID501481834-Benzothiazolol, 2-amino-(9CI)2-aminobenzo[d]thiazol-4-ol

Database identifiers

CAS: 7471-03-6
PubChem CID: 24057
DTXSID: DTXSID20225692
ChEMBL: CHEMBL1269497
UNII: OBI166S5VM
EC Number: 616-128-0
Nikkaji: J41.963J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 87.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 179 · 179-181°C
Boiling point: 394.6 · 394.6±34.0 °C(Predicted)
Density: 1.553 · 1.553±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 7.94 · 7.94±0.40(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)
InChIKey: PFQJPSASUCHKRO-UHFFFAOYSA-N
SMILES: Nc1nc2c(O)cccc2s1
CAS DataBase Reference: 7471 · 7471-03-6(CAS DataBase Reference)
FDA UNII: 166 S5VM · OBI166S5VM
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 24 · 24/25
WGK Germany: 3 · WGK 3
RTECS: 1800000 · DL1800000
HS Code: 2934208090 · 2934208090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
rtecs: DL1800000
hs_code: 2934208090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313