Basic information
- CAS
2645-07-0- Standard SMILES
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N- Molecular formula
- C9H8N2O5
- Average molar mass
- 224.17 g/mol
- Monoisotopic mass
- 224.04332136
Overview
4-nitrohippuric acid is a yellow powder. (NTP, 1992)
Names & identifiers
- Preferred name
- 4-Nitrohippuric acid
- IUPAC
- 2-[(4-nitrobenzoyl)amino]acetic acid
- English name
- 4-Nitrohippuric acid
- Molecular formula
- C9H8N2O5
- Molecular weight
- 224.17
Names & synonyms
Show more names
Database identifiers
- CAS
2645-07-0- PubChem CID
- 17549
- DTXSID
DTXSID8025759- ChEMBL
CHEMBL8682- UNII
- 9HIU46T98M
- EC Number
- 220-156-5
- Nikkaji
- J24.946G
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 291
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 131 · 131-133 °C(lit.)
- Boiling point
- 365.56 °C · 365.56°C (rough estimate)
- Density
- 1.4656 · 1.4656 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.31 · 3.31±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
- InChIKey
- XCMUCRMMVDSVEL-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CNC(=O)C1=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 2645 · 2645-07-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 HIU46T98M · 9HIU46T98M
- EPA Substance Registry System
- Glycine, N-(4-nitrobenzoyl)- (2645-07-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- RTECS
- 785000 · MC0785000
- HS Code
- 29242990 · 29242990
Safety & regulation
Hazard information
Reactivity Profile
A nitrated amide and organic acid. Acts as a weak acid in aqueous solution. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- wgk
- 3
- rtecs
- MC0785000
- hs_code
- 29242990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
General DescriptionYellow powder.
Suppliers34 total
Related reactions
Compound notes
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