1-Benzothiophen-3-ylmethanol
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Basic information
- CAS
5381-24-8- Standard SMILES
OCc1csc2ccccc12- InChIKey
UYGMKSKKGSUAHB-UHFFFAOYSA-N- Molecular formula
- C9H8OS
- Average molar mass
- 164.23 g/mol
- Monoisotopic mass
- 164.02958588
Overview
1-Benzothiophen-3-ylmethanol is a member of 1-benzothiophenes.
Names & identifiers
- Preferred name
- 1-Benzothiophen-3-ylmethanol
- IUPAC
- 1-benzothiophen-3-ylmethanol
- English name
- 3-Hydroxymetnylbenzo[b]thiophene
- Molecular formula
- C9H8OS
- Molecular weight
- 164.22
Names & synonyms
1-benzothiophen-3-ylmethanol5381-24-8Benzo[b]thiophene-3-methanolDTXSID10380002Benzo(b)thiophene-3-methanolRefChem:429631DTXCID00331028829-226-5Benzo[b]thiophen-3-ylmethanol3-(Hydroxymethyl)benzo[b]thiophene(1-benzothiophen-3-yl)methanol3-Hydroxymetnylbenzo[b]thiophene
Show more names
RARECHEM AL BD 07123-(HYDROXYMETHYL)BENZOTHIOPHENE3-Hydroxymetnyl benzo[b]thiophene3-Hydroxymetnylbenzo[b]thiophene ISO 9001：2015 REACH(1-Benzothiophen-3-yl)methanol, 3-(Hydroxymethyl)-1-benzothiophene
MFCD02682007CHEMBL3358210benzothien-3-ylmethanolbenzothiophen-3-ylmethanol1-benzothiophene-3-ylmethanolbenzo[b]thiophen-3-yl methanolorb3029793SCHEMBL2248829
Database identifiers
- CAS
5381-24-8- PubChem CID
- 2776342
- DTXSID
DTXSID10380002- ChEMBL
CHEMBL3358210- ChEBI
CHEBI:194612- EC Number
- 829-226-5
- Nikkaji
- J1.953.865F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 48.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 49 °C · 49 °C
- Boiling point
- 72 °C · 72 °C
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 14.49 · 14.49±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- CAS DataBase Reference
- 5381 · 5381-24-8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H312-H315-H332-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-24/25
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]
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)
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%)
Safety data
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-24/25
- Hazard statements
- H335-H302-H312-H315-H332-H319
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Additional notes
DefinitionChEBI: 1-Benzothiophen-3-ylmethanol is a member of 1-benzothiophenes.
Related reactions
6 records
Compound notes
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