2-[(2-carboxyphenyl)disulfanyl]benzoic acid

• ChemBase ID: 89065
• Molecular Formular: C14H10O4S2
• Molecular Mass: 306.3568
• Monoisotopic Mass: 306.0020508
• SMILES: S(c1c(cccc1)C(=O)O)Sc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1SSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
• IUPAC Traditional name: benzoic acid, 2,2'-dithiobis-; 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
• Synonyms: 2,2'-Dithiosalicylic acid 82%; 2,2'-disulfanediyldibenzoic acid; 2-Carboxyphenyl disulfide; Bis(2-carboxyphenyl) disulfide; 2,2′-Dithiodibenzoic acid; Dithiosalicylic Acid; DIPHENYL DISULFIDE-2,2'-DICARBOXYLIC ACID; bis[2-Carboxyphenyl] disulfide; 2,2'-DITHIODIBENZOIC ACID; 2,2'-Dithiodibenzoic acid; 2,2'-Dithiosalicylic acid; 二硫代水杨酸; 二苯二硫二羧酸; 邻羟基二硫代苯甲酸; 2,2′-二硫代二苯甲酸; 2,2'-二硫代水杨酸

Database IDs

• CAS Number: 119-80-2
• EC Number: 204-352-8
• MDL Number: MFCD00002465
• Beilstein Number: 2221810
• PubChem SID: 24867383; 24864272; 162075951
• PubChem CID: 8409

CALCULATED PROPERTIES

• Acid pKa: 2.9036593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6565893
• LogD (pH = 7.4): -3.0002284
• Log P: 3.8889108
• Molar Refractivity: 76.9726 cm^3
• Polarizability: 30.714895 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287-289°C; 287-290 °C(lit.); 288-293 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/irritant
• RTECS: DG9660000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 85%; 95%; 96%
• Grade: technical grade
• Ignition Residue: ≤3%
• Linear Formula: S2(C6H4CO2H)2

DETAILS

MP Biomedicals - 05204373

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157887

Purity: 95%
Yellow powder

Sigma Aldrich - 43761

Other Notes
Sulfhydryl modifying reagent1
Packaging
100 g in glass bottle