3-(4-Nitrophenyl)propanoic acid
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Basic information
- CAS
16642-79-8- Standard SMILES
O=C(O)CCc1ccc([N+](=O)[O-])cc1- InChIKey
VZOPVJNBOQOLPN-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Overview
3-(p-nitrophenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It is functionally related to a 3-phenylpropionic acid.
Names & identifiers
- Preferred name
- 3-(4-Nitrophenyl)propanoic acid
- IUPAC
- 3-(4-nitrophenyl)propanoic acid
- English name
- 3-(4-Nitrophenyl)propanoic acid
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
3-(4-nitrophenyl)propanoic acid3-{4-nitrophenyl}propanoic acidRefChem:493372672-244-116642-79-83-(4-nitrophenyl)propionic acidBenzenepropanoic acid, 4-nitro-MFCD001268343-(4-nitrophenyl)-propionic acidp-Nitrohydrozimtsaure3-(4-Nitrophenyl) propionic acidNSC99345
Show more names
3-(4-NITROPHENYL)PROPIONIC4-Nitrobenzenepropionic acid4-Nitrobenzenepropanoic acidBenzenepropanoic acid, 4-?nitro-3-(4-Nitrophenyl)propionicAcid>3-(4-Nitrophenyl)propionicacid,96%
3-(p-nitrophenyl)propanoic acidBBL034729NSC 99345NSC-99345STL426403p-nitrohydrocinnamic acidBenzenepropanoic aci4-Nitrohydrocinnamic Acid
Database identifiers
- CAS
16642-79-8- PubChem CID
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 167 · 167-170°C
- Boiling point
- 331.83 °C · 331.83°C (rough estimate)
- Density
- 1.3544 · 1.3544 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.47 · 4.47(at 25℃)
- form
- solid
- color
- yellow
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
- InChIKey
- VZOPVJNBOQOLPN-UHFFFAOYSA-N
- SMILES
- C1(CCC(O)=O)=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 16642 · 16642-79-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (22.2%)
Safety data
- hs_code
- 29163990
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group.
Related reactions
15 records
Compound notes
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