methyl 4-(thiophen-3-yl)benzoate

• ChemBase ID: 77993
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: s1cc(c2ccc(cc2)C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccsc1
• InChI: InChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3
• InChIKey: NTBKCEONBLOPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(thiophen-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(thiophen-3-yl)benzoate
• Synonyms: 4-(3-Thienyl)benzoic acid methyl ester; 4-(3-thienyl)benoic acid methyl ester; Methyl 4-(thien-3-yl)benzoate; Methyl 4-(thiophen-3-yl)benzoate; Methyl 4-(3-thienyl)benzoate; 4-(噻吩-3-基)苯甲酸甲酯; 4-(3-噻吩基)苯甲酸甲酯

Database IDs

• CAS Number: 20608-91-7
• MDL Number: MFCD05863312
• PubChem SID: 162042829; 24883466
• PubChem CID: 4130332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.40439
• LogD (pH = 7.4): 3.40439
• Log P: 3.40439
• Molar Refractivity: 60.3253 cm^3
• Polarizability: 24.347221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 160-164°C; 162-163°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10O2S

DETAILS

Sigma Aldrich - 646512

Packaging
1, 5 g in glass bottle