2-Nitrobenzoic acid

HCID 11087CAS 552-16-9

Basic information

Standard SMILES
O=C(O)c1ccccc1[N+](=O)[O-]
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
Molecular formula
C7H5NO4
Average molar mass
167.12 g/mol
Monoisotopic mass
167.02185764

Names & identifiers

Preferred name
2-Nitrobenzoic acid
IUPAC
2-nitrobenzoic acid
English name
2-Nitrobenzoic acid
Molecular formula
C7H5NO4
Molecular weight
167.12

Names & synonyms

2-NITROBENZOIC ACID552-16-9o-Nitrobenzoic acidBenzoic acid, 2-nitro-ortho-nitrobenzoic acidCCRIS 2334DTXSID5025738NSC 9576EINECS 209-004-9AI3-08821S6S4653K7ZNSC-9576
Show more names
2-nitrobenzoic2-NITRODRACYLIC ACID2-Nitrobenzoicacid,95%Nitrobenzoic aci2-nitro-benzoicacio-Nitrobenaoicacido-nitro-benzoicaciRARECHEM AL BO 0202ORTHO-NITROBENZOATE
UNII-S6S4653K7ZNITROBENZOIC ACID, 2-CCRIS-2334DTXCID005738CHEBI:25620oNitrobenzoic acidoCarboxynitrobenzeneNitrobenzoicacid, o

Database identifiers

CAS
552-16-9
PubChem CID
11087
DTXSID
DTXSID5025738
ChEMBL
CHEMBL114719
ChEBI
CHEBI:25620
UNII
S6S4653K7Z
EC Number
209-004-9
Nikkaji
J1.389.648H、J1.613F

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
83.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

Density1.575 at 68 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point297 to 298 °F (NTP, 1992)
Vapor Pressure0.0000714 [mmHg]
Physical Description · 2 items

Yellowish white crystals with an intensely sweet taste. (NTP, 1992)

Yellowish-white solid; [CAMEO] Off-white powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 items

Positive

1.57

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point
146 · 146-148 °C(lit.)
Boiling point
295.67 °C · 295.67°C (rough estimate)
Density
1 · 1,58 g/cm3
refractive index
1.628 · 1.6280 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
7.8 g/l · 7.8g/l

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 70 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Benzoic acid, 2-nitro-

Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data concerning this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When this compound is heated to decomposition it emits very toxic fumes. (NTP, 1992)
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzoic acid and Nitrobenzene. See 3-Nitrobenzoic acid.
Reactive GroupAcids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity ProfileO-NITROBENZOIC ACID is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides (NTP, 1992).

Safety & protection

Fire FightingFires involving this compound can be controlled using 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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

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)

Regulatory information

Regulatory Information · 2 items

Chemical: Benzoic acid, 2-nitro-

Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk
3
tsca
TSCA listed
rtecs
DH5050000
hs_code
29163900
risk_code
36/37/38-68-22
Signal word
Warning

Chemistry & industry

Uses & manufacturing

UsesUsed as a reagent for protection of amine groups and in organic synthesis; [NTP]
General Manufacturing InformationBenzoic acid, 2-nitro-: ACTIVE
Applications · 3 items

UsesNH2-protecting reagent.

Uses2-Nitrobenzoic Acid is used as a reagent in the synthesis of several organic compounds including that of novel triazoles and a tetrazole of escitalopram which act as cholinesterase inhibitors. It is also used in the one pot synthesis of 1,4-disubstituted 1,2,3-triazoles.

General DescriptionYellowish white crystals with an intensely sweet taste.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

Additional notes

DefinitionChEBI: A nitrobenzoic acid carrying the nitro substituent at position 2.

Related reactions

66 records

Linked notes

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