methyl 2-sulfanylbenzoate

• ChemBase ID: 8525
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: C(=O)(OC)c1c(S)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S
• InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
• InChIKey: BAQGCWNPCFABAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfanylbenzoate
• IUPAC Traditional name: methyl 2-sulfanylbenzoate
• Synonyms: Methyl Thiosalicylate; o-Mercapto-benzoic Acid Methyl Ester; Thiosalicylic Acid Methyl Ester; Methyl 2-Thiosalicylate; NSC 30156; Methyl 2-Mercaptobenzoate; Methyl 2-mercaptobenzoate; Methyl thiosalicylate; Methyl thiosalicylate; 2-巯基苯甲酸甲酯; 硫代水杨酸甲酯; 甲基硫代水杨酸盐

Database IDs

• CAS Number: 4892-02-8
• MDL Number: MFCD00060678
• PubChem SID: 160971832; 24861939
• PubChem CID: 21009

CALCULATED PROPERTIES

• Acid pKa: 5.7186966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8743521
• LogD (pH = 7.4): 0.8266965
• Log P: 2.06993
• Molar Refractivity: 46.0931 cm^3
• Polarizability: 17.792927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C/2 mmHg(lit.); 98-100°C/2mm; 98-100°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.22; 1.223; 1.223 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; 1.5920; n20/D 1.591(lit.)
• Hydrophobicity(logP): 2.759

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: DH3500000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: HSC6H4CO2CH3

DETAILS

Sigma Aldrich - 357758

Packaging
5, 25 g in glass bottle