4-Nitrohippuric acid

HCID 17549

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

4-Nitrohippuric acid2645-07-0N-(4-Nitrobenzoyl)glycineGlycine, N-(4-nitrobenzoyl)-P-NITROHIPPURIC ACIDN-(p-Nitrobenzoyl)glycine4-NitrobenzoylglycineHippuric acid, p-nitro-Glycine, N-(p-nitrobenzoyl)-DTXSID80257599HIU46T98MNSC-33334
Show more names
NSC33334NSC 33334SBB004564ST5308390CCRIS 6077BRN 1125394TLC0873-0006Oprea1_067067EINECS 220-156-5p-nitro-hippuricaci
DTXCID005759para-nitrohippuric acidRefChem:100070220-156-52-(4-Nitrobenzamido)acetic acidp-Nitrobenzoylglycine2-[(4-nitrobenzoyl)amino]acetic acidMFCD00007349

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

Experimental & physicochemical properties

Solubility1 to 5 mg/mL at 72 °F (NTP, 1992)
Melting Point268 to 271 °F (NTP, 1992)
Physical Description4-nitrohippuric acid is a yellow powder. (NTP, 1992)

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)

Safety & regulation

Hazard information

Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 item

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).

Air and Water ReactionsSlightly soluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

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 · 1 item

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) · 1 item

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

Chemistry & industry

Applications

General DescriptionYellow powder.

Suppliers34 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Related reactions

1 records

Compound notes

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