Basic information
- CAS
5118-06-9- Standard SMILES
COC(=O)c1sccc1O- InChIKey
SEMVRXMFCHXUMD-UHFFFAOYSA-N- Molecular formula
- C6H6O3S
- Average molar mass
- 158.18 g/mol
- Monoisotopic mass
- 158.00376505
Names & identifiers
- Preferred name
- 3-Hydroxy-thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 3-hydroxythiophene-2-carboxylate
- English name
- Methyl 3-hydroxythiophene-2-carboxylate
- Molecular formula
- C6H6O3S
- Molecular weight
- 158.18
Names & synonyms
3-hydroxy-thiophene-2-carboxylic acid methyl esterRefChem:502507692-439-5Methyl 3-hydroxythiophene-2-carboxylate5118-06-9Methyl 3-hydroxy-2-thiophenecarboxylateMFCD000556423-hydroxy-2-thiophenecarboxylic acid methyl ester3-Hydroxy-2-(methoxycarbonyl)thiophene; 3-Hydroxy-2-thiophenecarboxylic acid methyl ester3-Hydroxythiophene-2-carboxylic acid methyl esterMethyl3-hydroxythiophene-2-carboxylate3-Hydroxy-2-(methoxycarbonyl)thiophene
Show more names
Merhyl 3-hydroxy thiophene 2-carboxylateCompound Fr141193-hydro-2-thiophencaMETHYL-3-HYDROXYTHIOPHENE CARBOXYLATEMethyl-3-hydroxythiophen-2-carboxylatMethyl 3-hydroxythiophene-3-carboxylateMethyl 3-hydroxythiophene-2-carboxylate ,97%
methyl 3-hydroxy-thiophene-2-carboxylateMaybridge3_005989SCHEMBL3759572-Thiophenecarboxylic acid, 3-hydroxy-, methyl esterorb3170172DTXSID70342368HMS1448A05Fr14119
Database identifiers
- CAS
5118-06-9- PubChem CID
- 581127
- DTXSID
DTXSID70342368- EC Number
- 692-439-5
- Nikkaji
- J112.917A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 38 · 38-43 °C(lit.)
- Boiling point
- 107 · 107-109°C 13mm
- Density
- 1.372 · 1.372±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 9.47 · 9.47±0.10(Predicted)
- color
- White to Orange to Green
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
- InChIKey
- SEMVRXMFCHXUMD-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)SC=CC=1O
- CAS DataBase Reference
- 5118 · 5118-06-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37/39-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29309090 · 29309090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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)
Aggregated GHS information provided per 2 reports by companies from 2 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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses3-Hydroxy-2-thiophenecarboxylic Acid Methyl Ester, is used as a reactant in synthesizing nitro-products where reaction occurs with thiophenol.
UsesMethyl 3-hydroxythiophene-2-carboxylate is used in medicine.
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]
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Related reactions
41 records
Compound notes
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