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Substance Name: p-Nitrophenylacetic acid
RN: 104-03-0
UNII: KLB4P626RE
InChIKey: YBADLXQNJCMBKR-UHFFFAOYSA-N
Note
- Don't confuse with 4-Nitrophenyl acetate, which is the ester of phenol and acetic acid.
Classification Codes
- Drug / Therapeutic Agent
- Mutation Data
Molecular Formula
- C8-H7-N-O4
Molecular Weight
- 181.1463
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- 4-Nitrophenylacetic acid
- p-Nitrophenylacetic acid
Synonyms
- (4-Nitrophenyl)acetic acid
- (p-Nitrophenyl)acetic acid
- 2-(4-Nitrophenoxy)acetic acid
- 2-(p-Nitrophenyl)acetic acid
- 4-Nitrobenzeneacetic acid
- 4-Nitrophenylacetic acid
- AI3-15093
- CCRIS 2338
- EINECS 203-168-5
- NSC 5398
- UNII-KLB4P626RE
Systematic Names
- 4-Nitrophenylacetic acid
- Acetic acid, (p-nitrophenyl)-
- Benzeneacetic acid, 4-nitro-
- p-Nitrophenylacetic acid
Registry Numbers
CAS Registry Number
- 104-03-0
FDA UNII
- KLB4P626RE
System Generated Number
- 0000104030
Structure Descriptors
InChI
1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-NSmiles
O=C(O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 830mg/kg (830mg/kg) | Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958. | |
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 154 | deg C | EXP | |
| pKa Dissociation Constant | 3.85 | (none) | 25 | EXP |
| log P (octanol-water) | 1.39 | (none) | EXP | |
| Water Solubility | 3570 | mg/L | 25 | EST |
| Vapor Pressure | 2.91E-05 | mm Hg | 25 | EST |
| Henry's Law Constant | 1.74E-10 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 1.62E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.