2-(4-Nitrophenyl)propionic acid
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Basic information
- CAS
19910-33-9- Standard SMILES
CC(C(=O)O)c1ccc([N+](=O)[O-])cc1- InChIKey
RBSRRICSXWXMRC-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 2-(4-Nitrophenyl)propionic acid
- IUPAC
- 2-(4-nitrophenyl)propanoic acid
- English name
- 2-(4-Nitrophenyl)propionic acid
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
19910-33-92-(4-Nitrophenyl)propionic acidBenzeneacetic acid, alpha-methyl-4-nitro-EINECS 243-423-8Benzeneacetic acid, .alpha.-methyl-4-nitro-RefChem:84491243-423-8RBSRRICSXWXMRC-UHFFFAOYSA-N2-(4-nitrophenyl)propanoic acidMFCD00012106p-nitrophenylpropionic acidSCHEMBL350868
Show more names
RARECHEM AL BO 14872-(4-Nitrophenyl)propinoic acidα-Methyl-4-nitrophenylacetic acida-Methyl-4-nitrobenzene-aceticacid2-(4-Nitrophenyl)propionic acid 95%2-(4-NITROPHENYL)PROPIONIC ACID 99+%Benzeneacetic acid, a-methyl-4-nitro
2-(4-Nitrophenyl)propanoicacidAKOS005100559racemic 2-(4-nitrophenyl)propionic acidSY102022CS-00462047T-00982-(p-nitrophenyl)propionic acid(+/-)-2-(4-Nitrophenyl)propionic Acid; 2-(4-Nitrophenyl)propanoic Acid; 2-(4-Nitrophenyl)propionic Acid; 2-(p-Nitrophenyl)propionic Acid; a-Methyl-4-nitrobenzeneacetic Acid;
Database identifiers
- CAS
19910-33-9- PubChem CID
- 89244
- DTXSID
DTXSID30941790- UNII
- G487T8HWT6
- EC Number
- 243-423-8
- Nikkaji
- J149.581J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 88 · 88-89 °C(lit.)
- Boiling point
- 361.9 · 361.9±25.0 °C(Predicted)
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethanol
- form
- Solid
- pka
- 3.91 · 3.91±0.10(Predicted)
- color
- Light Orange
- InChI
- InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
- InChIKey
- RBSRRICSXWXMRC-UHFFFAOYSA-N
- SMILES
- C(C)(C(=O)O)C1=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 19910 · 19910-33-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-(4-Nitrophenyl)propionic acid is a reagent used in the preparation of α-Methylated analogs of triiodothyroalkanoic acids which have interactions with hepatic thyroid receptors.
Uses2-(4-Nitrophenyl)propionic acid may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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