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Basic information
- CAS
1131-09-5- Standard SMILES
O=C(O)Cc1csc2ccccc12- InChIKey
VFZQJKXVHYZXMM-UHFFFAOYSA-N- Molecular formula
- C10H8O2S
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.0245005
Overview
2-Benzo[b]thiophen-3-ylacetic acid is a member of 1-benzothiophenes.
Names & identifiers
- Preferred name
- Benzo[b]thiophene-3-acetic acid
- IUPAC
- 2-(1-benzothiophen-3-yl)acetic acid
- English name
- Benzo[b]thiophene-3-acetic acid
- Molecular formula
- C10H8O2S
- Molecular weight
- 192.23
Names & synonyms
Benzo[b]thiophene-3-acetic acidAcetic acid, 3-benzo(b)thienyl-Benzothiophene-3-acetic acidEINECS 214-461-23-Benzo(b)thiopheneacetic acidBenzo(b)thiophene-3-acetic acidthianaphthene-3-acetic acidNSC 18875NSC 93635BRN 01433575-18-06-00447 (Beilstein Handbook Reference)Benzp[b]thiophene-3-acetic acid
Show more names
AKOS 94282BUTTPARK 97\04-53RARECHEM AM UC 0202benzothiophene-3-aceticacid3-benzo(b)thienyl-aceticaci1-Benzothien-3-ylacetic acid3-benzo(b)thiopheneaceticacid1-Benzothiophene-3-acetic acid1-Benzothiophen-3-ylacetic acid
DTXSID70150283Benzp(b)thiophene-3-acetic acidAcetic acid, 3-benzo[b]thienyl-RefChem:118206DTXCID0072774214-461-2VFZQJKXVHYZXMM-UHFFFAOYSA-N1131-09-5
Database identifiers
- CAS
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 82 °C · 82 °C
- Boiling point
- 378.7 · 378.7±17.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder
- pka
- 4.23 · 4.23±0.30(Predicted)
- color
- Faint beige
- BRN
- 143357 · 143357
- CAS DataBase Reference
- 1131 · 1131-09-5(CAS DataBase Reference)
- FDA UNII
- 3 GWR5VCX2 · N3GWR5VCX2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi,Xn
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- AF4800000
- hs_code
- 2934999090
- Toxicity
- mouse,LD50,intraperitoneal,400mg/kg (400mg/kg),Journal of the Chemical Society, Section C: Organic. Vol. (12), Pg. 1612, 1969.
- risk_code
- 22-36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers49 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
11 records
Compound notes
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