4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid

Base Information

• Chemical Name: 4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid
• CAS No.: 312517-86-5
• Molecular Formula: C13H12O3S
• Molecular Weight: 248.3
• Hs Code.: 2932190090
• DSSTox Substance ID: DTXSID10351095
• Wikidata: Q82127228
• ChEMBL ID: CHEMBL1548444
• Mol file: 312517-86-5.mol

Synonyms:312517-86-5;4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid;4-(furan-2-ylmethylsulfanylmethyl)benzoic acid;4-([(2-Furylmethyl)thio]methyl)benzoic acid;4-(((Furan-2-ylmethyl)thio)methyl)benzoic acid;4-{[(2-furylmethyl)thio]methyl}benzoic acid;4-({[(furan-2-yl)methyl]sulfanyl}methyl)benzoic acid;Benzoic acid,4-[[(2-furanylmethyl)thio]methyl]-;SMR000109199;Cambridge id 7058412;MLS000113296;4-{[(furan-2-ylmethyl)sulfanyl]methyl}benzoic acid;CHEMBL1548444;DTXSID10351095;HMS2176K21;MFCD01418359;STK164622;AKOS000103034;SB61335;LS-07156;CS-0314127;4-(((Furan-2-ylmethyl)thio)methyl)benzoicacid;SR-01000523635;SR-01000523635-1

Chemical Property of 4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid

Chemical Property:

• Vapor Pressure: 2.1E-07mmHg at 25°C
• Boiling Point: 408.5 °C at 760 mmHg
• PKA: 4.21±0.10(Predicted)
• Flash Point: 200.8 °C
• PSA: 75.74000
• Density: 1.291 g/cm³
• LogP: 3.41120
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 248.05071541
• Heavy Atom Count: 17
• Complexity: 249

Purity/Quality:

99% ^*data from raw suppliers

4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=COC(=C1)CSCC2=CC=C(C=C2)C(=O)O