Basic information
- CAS
175278-50-9- Standard SMILES
Cc1ccc(Sc2ccc(C=CC(=O)O)cc2[N+](=O)[O-])cc1- InChIKey
ZEEXVYNJSAWEML-UHFFFAOYSA-N- Molecular formula
- C16H13NO4S
- Average molar mass
- 315.3 g/mol
- Monoisotopic mass
- 315.05652907
Names & identifiers
- Preferred name
- 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
- IUPAC
- 3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
- English name
- 3-[4-[(4-Methylphenyl)thio]-3-nitrophenyl]acrylic acid
- Molecular formula
- C16H13NO4S
- Molecular weight
- 315.35
Names & synonyms
175278-50-93-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid2-Propenoic acid,3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-SCHEMBL3681767DTXSID20384293ZEEXVYNJSAWEML-UHFFFAOYSA-NDB-0442123-[4-(4-methylphenylthio)-3-nitrophenyl]acrylic acid3-[3-nitro-4-(p-tolylsulfanyl)phenyl]prop-2-enoic acidRARECHEM AL BK 0991(E)-3-(3-nitro-4-(p-tolylthio)phenyl)acrylic acid
Show more names
3-[4-[(4-Methylphenyl)thio]-3-nitrophenyl]acrylic acid2-Propenoic acid, 3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-(2E)-3-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
Database identifiers
- CAS
175278-50-9
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 505 · 505.0±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
- HS Code
- 2930909899 · 2930909899
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2930909899
Chemistry & industry
Suppliers1 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
2 records
Compound notes
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