Basic information
- CAS
17890-56-1- Standard SMILES
OCc1cc2ccccc2s1- InChIKey
SUHKSQTXXZQEBH-UHFFFAOYSA-N- Molecular formula
- C9H8OS
- Average molar mass
- 164.23 g/mol
- Monoisotopic mass
- 164.02958588
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)benzo[b]thiophene
- IUPAC
- 1-benzothiophen-2-ylmethanol
- English name
- 2-(HYDROXYMETHYL)BENZO[B]THIOPHENE
- Molecular formula
- C9H8OS
- Molecular weight
- 164.22
Names & synonyms
2-(Hydroxymethyl)benzo[b]thiophenebenzo[b]thiophene-2-methanolBenzo(b)thiophene-2-methanol2-(Hydroxymethyl)benzo(b)thiopheneRefChem:461081623-929-917890-56-1Benzo[b]thiophen-2-ylmethanol1-benzothiophen-2-ylmethanolBenzothiophene-2-methanol(1-Benzothiophen-2-yl)methanolMFCD02682004
Show more names
BUTTPARK 36\18-21RARECHEM AL BD 04831-BENZOTHIOPHENE-2-YLMETHANOL2-(HYDROXYMETHYL)BENZOTHIOPHENEBenzo[b]thiophene-2-methanol,97%
Benzo[b]thiophen-2-yl-methanol1-benzothien-2-ylmethanolhydroxymethylbenzothiopheneCHEMBL3358209Benzothiophene-2-methanol, 97%STR07503AC-28053B4628
Database identifiers
- CAS
17890-56-1- PubChem CID
- 2776335
- DTXSID
DTXSID10379996- ChEMBL
CHEMBL3358209- EC Number
- 623-929-9
- Nikkaji
- J1.436.562A
Properties
Computed structural properties
- 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
Experimental & physicochemical properties
LogP2.08
Physicochemical properties
- Melting point
- 98 · 98-101°C
- Boiling point
- 108 · 108-110 °C(Press: 4 Torr)
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 13.89 · 13.89±0.10(Predicted)
- color
- White to Orange to Green
- InChI
- 1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
- InChIKey
- SUHKSQTXXZQEBH-UHFFFAOYSA-N
- SMILES
- OCc1cc2ccccc2s1
- CAS DataBase Reference
- 17890 · 17890-56-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
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
H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 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 CategoriesSkin Irrit. 2 (15.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H335-H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P280a-P304+P340-P405-P501a-P305+P351+P338
Chemistry & industry
Applications
UsesBenzo[b]thiophene-2-methano is an important intermediates and reagents in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Related reactions
30 records
Compound notes
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