3-(phenylsulfanyl)prop-2-enoic acid

• ChemBase ID: 148954
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: c1ccc(cc1)S/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/Sc1ccccc1
• InChI: InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)
• InChIKey: QCLSYKCZWZYPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)prop-2-enoic acid; (2E)-3-(phenylsulfanyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(phenylsulfanyl)prop-2-enoic acid; (2E)-3-(phenylsulfanyl)prop-2-enoic acid
• Synonyms: 3-(Phenylthio)acrylic acid, mixture of cis and trans; (2E)-3-(phenylthio)acrylic acid; 3-(苯基硫代)丙烯酸，顺反异构体混合物

Database IDs

• CAS Number: 63413-91-2
• MDL Number: MFCD00075084; MFCD07345590
• PubChem SID: 24860401; 162243124
• PubChem CID: 1547667

CALCULATED PROPERTIES

• Acid pKa: 4.782063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3508925
• LogD (pH = 7.4): -0.42452288
• Log P: 2.1442368
• Molar Refractivity: 50.0657 cm^3
• Polarizability: 19.166485 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 116°C; 102-106 °C(lit.)
• Hydrophobicity(logP): 2.9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 98%
• Linear Formula: C6H5SCH=CHCO2H

DETAILS

Sigma Aldrich - 336629

Packaging
5 g in glass bottle