2-(1,3-Benzothiazol-2-ylmethyl)benzene-1,4-diol
Basic information
- CAS
22122-82-3- Standard SMILES
Oc1ccc(O)c(Cc2nc3ccccc3s2)c1- InChIKey
ATJOCWHSJVOJDA-UHFFFAOYSA-N- Molecular formula
- C14H11NO2S
- Average molar mass
- 257.31 g/mol
- Monoisotopic mass
- 257.05104977
Names & identifiers
- Preferred name
- 2-(1,3-Benzothiazol-2-ylmethyl)benzene-1,4-diol
- IUPAC
- 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
- English name
- 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
- Molecular formula
- C14H11NO2S
- Molecular weight
- 257.31
Names & synonyms
2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol2-(1,3-benzothiazol-2-ylmethyl)-1,4-benzenediolCambridge id 6430468Oprea1_083153Oprea1_826841MLS000715827IFLab1_003971CHEMBL1303737HMS1423E11HMS2627A19STK837157AKOS000528311
Show more names
1,4-Benzenediol, 2-(2-benzothiazolylmethyl)-
SMR000277344EU-0039715ST500213122-(benzothiazol-2-ylmethyl)benzene-1,4-diol2-(benzo[d]thiazol-2-ylmethyl)benzene-1,4-diolAF-399/14031078SR-01000446439SR-01000446439-1
Database identifiers
- CAS
22122-82-3- PubChem CID
- 737409
- ChEMBL
CHEMBL1303737- EC Number
- 103-446-5
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 81.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Boiling point
- 508.4 · 508.4±40.0 °C(Predicted)
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- pka
- 10.28 · 10.28±0.43(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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