Phenol, 4-(2-benzothiazolyl)-2,6-dimethoxy-
Basic information
- CAS
198134-42-8- Standard SMILES
COc1cc(-c2nc3ccccc3s2)cc(OC)c1O- InChIKey
PHSQSVCORPBGNP-UHFFFAOYSA-N- Molecular formula
- C15H13NO3S
- Average molar mass
- 287.3 g/mol
- Monoisotopic mass
- 287.06161445
Names & identifiers
- Preferred name
- Phenol, 4-(2-benzothiazolyl)-2,6-dimethoxy-
- IUPAC
- 4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenol
- English name
- Phenol, 4-(2-benzothiazolyl)-2,6-dimethoxy-
- Molecular formula
- C15H13NO3S
- Molecular weight
- 287.33
Names & synonyms
Phenol, 4-(2-benzothiazolyl)-2,6-dimethoxy-198134-42-82,6-dimethoxy-4-(2-benzothiazolyl)phenolSCHEMBL5831730CHEMBL1761988DTXSID50421741PHSQSVCORPBGNP-UHFFFAOYSA-NAKOS0243250042-(4-Hydroxy-3,5-dimethoxyphenyl)benzothiazole4-(1,3-Benzothiazol-2(3H)-ylidene)-2,6-dimethoxycyclohexa-2,5-dien-1-one
Database identifiers
- CAS
198134-42-8- PubChem CID
- 4156007
- DTXSID
DTXSID50421741- ChEMBL
CHEMBL1761988- EC Number
- 118-855-4
- Nikkaji
- J3.495.183G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 153.5 · 153.5-156.1 °C
- Boiling point
- 477.8 · 477.8±55.0 °C(Predicted)
- Density
- 1.318 · 1.318±0.06 g/cm3(Predicted)
- pka
- 8.59 · 8.59±0.23(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, P273, 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%)
Suppliers
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Related reactions
1 records
Compound notes
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