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Basic information
- CAS
5380-42-7- Standard SMILES
COC(=O)c1cccs1- InChIKey
PGBFYLVIMDQYMS-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.00885043
Overview
Methyl thiophene-2-carboxylate is a thiophenecarboxylic acid.
Names & identifiers
- Preferred name
- Methyl thenoate
- IUPAC
- methyl thiophene-2-carboxylate
- English name
- Methyl thiophene-2-carboxylate
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
Methyl thenoateEINECS 226-371-0DTXSID00202082NSC 19879RefChem:818094DTXCID00124573226-371-0Methyl thiophene-2-carboxylate5380-42-7Methyl 2-thiophenecarboxylatemethylthiophene-2-carboxylatemethyl 2-thiophene carboxylate
Show more names
THIOPHENE-2-CARBOXYLIC ACID METHYL ESTERmethyl 2-thenoateRARECHEM AL BF 0177LABOTEST-BB LT00847807Methyl 2-thienylcarboxylate
2-Thiophenecarboxylic acid methyl ester2-Thiophenecarboxylic acid, methyl ester2-(Methoxycarbonyl)thiophene2-(Carbomethoxy)thiopheneThiophenate methylThiophenate-methylMFCD00016895Methyl-2-thiophene carboxylate
Database identifiers
- CAS
5380-42-7- PubChem CID
- 79340
- DTXSID
DTXSID00202082- ChEBI
CHEBI:173594- UNII
- 2TB4HCP6WU
- EC Number
- 226-371-0
- Nikkaji
- J45.103G
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP1.83
Physicochemical properties
- Boiling point
- 94 · 94-96 °C (14 mmHg)
- Density
- 1 · 1,23 g/cm3
- refractive index
- 1.5405 · 1.5405-1.5435
- Flash point
- 95 · 95-97°C/15mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- color
- Colorless to Yellow
- BRN
- 111111 · 111111
- InChI
- InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
- InChIKey
- PGBFYLVIMDQYMS-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)SC=CC=1
- LogP
- 1.83 · 1.830
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
H227 (33.3%): Combustible liquid [Warning Flammable liquids]
P210, 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, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesFlam. Liq. 4 (33.3%)
Safety data
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P280-P271
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
北京福源坊科技有限公司
Related reactions
8 records
Compound notes
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