4-(thiophen-2-yl)benzoic acid

• ChemBase ID: 66425
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: C(=O)(c1ccc(cc1)c1cccs1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
• InChIKey: CVDUBQJEQNRCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 4-(thiophen-2-yl)benzoic acid
• Synonyms: 4-(2-thienyl)benzoic acid; 4-(Thien-2-yl)benzoic acid; 4-(Thiophen-2-yl)benzoic acid; 4-Thiophen-2-yl-benzoic acid; 4-(2-Thienyl)benzoic acid; 4-(Thiophen-2-yl)benzoic acid; 4-(2-噻吩基)苯甲酸; 4-(噻吩-2-基)苯甲酸

Database IDs

• CAS Number: 29886-62-2
• MDL Number: MFCD00690742
• PubChem SID: 24884043; 162032163
• PubChem CID: 736498

CALCULATED PROPERTIES

• Acid pKa: 3.973328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5200968
• LogD (pH = 7.4): -0.11896585
• Log P: 3.055202
• Molar Refractivity: 55.3403 cm^3
• Polarizability: 22.251726 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C11H8O2S

DETAILS

Sigma Aldrich - 654566

Packaging
1, 5 g in glass bottle