(4-Nitrophenyl)acetic acid
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Basic information
- CAS
104-03-0- Standard SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1- InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Overview
(4-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.
Names & identifiers
- Preferred name
- (4-Nitrophenyl)acetic acid
- IUPAC
- 2-(4-nitrophenyl)acetic acid
- English name
- 4-Nitrophenylacetic acid
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
4-Nitrophenylacetic acid104-03-02-(4-NITROPHENYL)ACETIC ACIDp-nitrophenylacetic acid(4-Nitrophenyl)acetic acid4-Nitrobenzeneacetic acidBenzeneacetic acid, 4-nitro-2-(p-Nitrophenyl)acetic acidAcetic acid, (p-nitrophenyl)-KLB4P626REDTXSID6059289NSC-5398
Show more names
4-NITRO-A-TOLUIC ACIDparaNitro Phenyl Acetic Acid4-NitrophenylaceticRARECHEM AL BO 0237-Nitro-a-toluic acid4-Nitrobenzencaceticp-Nitro-α-toluicacidNitrophenylacetic aci
CHEBI:40443RefChem:858156DTXCID8032837203-168-52-(4-Nitrophenoxy)acetic acidMFCD000073834-nitrophenylacetate(4-Nitro-phenyl)-acetic acid
Database identifiers
- CAS
104-03-0
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
LogP1.54
Vapor Pressure0.0000291 [mmHg]
Physical DescriptionPale yellow solid; [Merck Index] Yellow powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 150 · 150-155 °C(lit.)
- Boiling point
- 314.24 °C · 314.24°C (rough estimate)
- Density
- 1.4283 · 1.4283 (rough estimate)
- refractive index
- 1.5468 · 1.5468 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
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 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775
Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene and Phenylacetic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ1130010
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29163900
- Toxicity
- dnr-bcs 500 mg/disc MUREAV170,11,86
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS09
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 4-nitro-: ACTIVE
Applications
Uses(4-Nitrophenyl)acetic Acid used in the synthesis of 5,7-dimethyl-2-aryl-3H-pyrrolizin-3-ones which may act as angiogenesis inhibitors. Also used in the one step construction of amino-substituted squaraine dye.
UsesIntermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
Related reactions
897 records
Compound notes
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