2,1,3-Benzothiadiazol-5-ylmethanol

HCID 2776294CAS 89795-51-7

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Basic information

Standard SMILES: OCc1ccc2nsnc2c1
InChIKey: XJUBKVSCNJIWMB-UHFFFAOYSA-N
Molecular formula: C7H6N2OS
Average molar mass: 166.2 g/mol
Monoisotopic mass: 166.02008381

Names & identifiers

Preferred name: 2,1,3-Benzothiadiazol-5-ylmethanol
IUPAC: 2,1,3-benzothiadiazol-5-ylmethanol
English name: 2,1,3-Benzothiadiazol-5-ylmethanol
Molecular formula: C7H6N2OS
Molecular weight: 166.2

Names & synonyms

89795-51-7Benzo[c][1,2,5]thiadiazol-5-ylmethanol2,1,3-benzothiadiazol-5-ylmethanol2,1,3-Benzothiadiazole-5-methanolMFCD03086103CHEMBL3792871(2,1,3-benzothiadiazol-5-yl)methanolA1EFEorb3029856SCHEMBL5262949DTXSID20379962XJUBKVSCNJIWMB-UHFFFAOYSA-N

Show more names

RARECHEM AL BD 10941,2,3-BENZOTHIADIAZOL-5-YLMETHANOL

Fr16668PDA79551BDBM50162494SBB066431AKOS006228839benzo[1,2,5]thiadiazol-5-ylmethanolSDCCGMLS-0065946.P0015-hydroxymethylbenzo-2,1,3-thiadiazole

Database identifiers

CAS: 89795-51-7
PubChem CID: 2776294
DTXSID: DTXSID20379962
ChEMBL: CHEMBL3792871

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 74.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 61 · 61-63
Boiling point: 313.5 · 313.5±17.0 °C(Predicted)
Density: 1.466 · 1.466±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.59 · 13.59±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 89795 · 89795-51-7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 24 · 24/25

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313