2-(thiophen-3-yl)propanedioic acid

• ChemBase ID: 76906
• Molecular Formular: C7H6O4S
• Molecular Mass: 186.18514
• Monoisotopic Mass: 185.99867967
• SMILES: s1ccc(c1)C(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(c1cscc1)C(=O)O
• InChI: InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
• InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)propanedioic acid
• IUPAC Traditional name: 2-(thiophen-3-yl)propanedioic acid
• Synonyms: α-Carboxythiophene-3-acetic acid; (3-Thienyl)malonic acid; 3-Thiophenemalonic acid; Thiophen-3-malonic acid; (Thien-3-yl)propanedioic acid; (Thien-3-yl)malonic acid; 2-(Thiophen-3-yl)malonic acid; α-羧基噻吩-3-乙酸; (3-噻吩基)丙二酸; 3-噻吩丙二酸

Database IDs

• CAS Number: 21080-92-2
• EC Number: 244-198-9
• MDL Number: MFCD00005469
• Beilstein Number: 6503620
• PubChem SID: 162041805; 24852885
• PubChem CID: 88782

CALCULATED PROPERTIES

• Acid pKa: 2.497413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7876251
• LogD (pH = 7.4): -3.1226633
• Log P: 1.126115
• Molar Refractivity: 40.7631 cm^3
• Polarizability: 15.750971 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H6O4S

DETAILS

Sigma Aldrich - 215317

Packaging
5 g in glass bottle