3-[2-[(4-Methylphenyl)thio]-5-nitrophenyl]acrylic acid
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Basic information
- CAS
175278-45-2- Standard SMILES
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=CC(=O)O)cc1- InChIKey
FUZVBDMKIZZNFS-UHFFFAOYSA-N- Molecular formula
- C16H13NO4S
- Average molar mass
- 315.3 g/mol
- Monoisotopic mass
- 315.05652907
Names & identifiers
- Preferred name
- 3-[2-[(4-Methylphenyl)thio]-5-nitrophenyl]acrylic acid
- IUPAC
- 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid
- English name
- 3-[2-[(4-METHYLPHENYL)THIO]-5-NITROPHENYL]ACRYLIC ACID
- Molecular formula
- C16H13NO4S
- Molecular weight
- 315.34
Names & synonyms
175278-45-23-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid3-[2-[(4-METHYLPHENYL)THIO]-5-NITROPHENYL]ACRYLIC ACID3-{2-[(4-methylphenyl)thio]-5-nitrophenyl}acrylic acid2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-DTXSID403842903-{2-[(4-methylphenyl)sulfanyl]-5-nitrophenyl}prop-2-enoic acid
Database identifiers
- CAS
175278-45-2- PubChem CID
- 2801620
- DTXSID
DTXSID40384290
Properties
Computed structural propertiesFilling in
- 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
- Melting point
- 194 °C · 194 °C
- Boiling point
- 509.7 · 509.7±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 4.04 · 4.04±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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