CAS 81452-54-2 Methyl 3-methylthiophene-2-carboxylate (HCID 580757)

Substructure search Find similar structures

Basic information

CAS: 81452-54-2
Standard SMILES: COC(=O)c1sccc1C
InChIKey: BRWROFVPMUPMJQ-UHFFFAOYSA-N
Molecular formula: C7H8O2S
Average molar mass: 156.2 g/mol
Monoisotopic mass: 156.0245005

Names & identifiers

Preferred name: Methyl 3-methylthiophene-2-carboxylate
IUPAC: methyl 3-methylthiophene-2-carboxylate
English name: METHYL 3-METHYLTHIOPHENE-2-CARBOXYLATE
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

methyl 3-methylthiophene-2-carboxylate81452-54-22-Thiophenecarboxylic acid, 3-methyl-, methyl esterDTXSID90342325RefChem:157512DTXCID50293405963-220-4InChI=1/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2HMFCD00234332Methyl 3-methyl-2-thiophenecarboxylate3-Methyl-thiophene-2-carboxylic acid methyl esterSCHEMBL157777

Show more names

RARECHEM AL BF 01783-Methylthiophene-2-Cabroxylate3-methylthiophene-2-carboxylateMethyl 3-methylthienyl-2-carboxylateEethyl3-methylthiophene-2-carboxylateMethyl 3-Methylthiophene-2-carboxylate >Methyl 3-methylthiophene-2-carboxylate ,99%3-Methylthiophen-2-carboxylic acid methyl ester3-methyl-2-thiophenecarboxylic acid methyl ester

METHYL 3-METHYL-THIOPHENE-2-CARBOXYLATECS-W002557DS-11175Methyl 3-methyl-2-thiophenecarboxylate #M2662EN300-719263-methylthiophene-2-carboxylic acid methyl esterAMY33482

Database identifiers

CAS: 81452-54-2
PubChem CID: 580757
DTXSID: DTXSID90342325
EC Number: 963-220-4
Nikkaji: J2.692.734J

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 216 · 216-217°C
Density: 1.173 · 1.173±0.06 g/cm3(Predicted)
refractive index: 1.5168 · 1.5168
Flash point: 216 · 216-217°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow
BRN: 116836 · 116836
InChI: InChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey: BRWROFVPMUPMJQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC=CC=1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P403+P235-P501
Safety Statements: 23 · 23-24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.