CAS 19156-50-4 3-Thiophenecarboxylic acid, 5-methyl- (HCID 209069)

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Basic information

CAS: 19156-50-4
Standard SMILES: Cc1cc(C(=O)O)cs1
InChIKey: VFORWJLUXKGLAH-UHFFFAOYSA-N
Molecular formula: C6H6O2S
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.00885043

Names & identifiers

Preferred name: 3-Thiophenecarboxylic acid, 5-methyl-
IUPAC: 5-methylthiophene-3-carboxylic acid
English name: 5-methylthiophene-3-carboxylic acid
Molecular formula: C6H6O2S
Molecular weight: 142.18

Names & synonyms

5-methylthiophene-3-carboxylic acid19156-50-43-Thiophenecarboxylic acid, 5-methyl-5-Methyl-3-thiophenecarboxylic acidBRN 0002475DTXSID901726845-18-06-00217 (Beilstein Handbook Reference)RefChem:505468DTXCID5095175833-288-9MFCD016802295-Methyl-thiophene-3-carboxylic acid

Show more names

5-methyl-3-thenoic acid3-Carboxy-5-methylthiophene5-methyl-3-thiophenecarboxylic acid(SALTDATA: FREE)5-methylthiophene-3-carboxylic acid(SALTDATA: FREE)4-Carboxy-2-methylthiophene, 5-Methyl-3-thenoic acid

SCHEMBL131281CHEMBL4276865AKOS000308309PB14265PS-5550EN300-62620AB01333071-02Z979749380

Database identifiers

CAS: 19156-50-4
PubChem CID: 209069
DTXSID: DTXSID90172684
ChEMBL: CHEMBL4276865
EC Number: 833-288-9
Nikkaji: J59.662K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 124

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 131 · 131-132 °C
Boiling point: 274.7 · 274.7±20.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: crystalline powder
pka: 4.3 · 4.30±0.10(Predicted)
color: Beige/light brown
InChI: 1S/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: VFORWJLUXKGLAH-UHFFFAOYSA-N
SMILES: [s]1c(cc(c1)C(=O)O)C
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.