结构:O=C(O)c1ccccc1[N+](=O)[O-]
HCID11087

2-Nitrobenzoic acid

C7H5NO4167.12 g/molCAS 552-16-9

IDENTITY

结构与身份

标准 SMILES
O=C(O)c1ccccc1[N+](=O)[O-]
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
分子式
C7H5NO4
平均分子量
167.12 g/mol
单同位素质量
167.02185764

COMPUTED

结构计算性质

已同步
XLogP
1.5
极性表面积
83.1 Ų
氢键供体
1
氢键受体
4
可旋转键
1
重原子
12
形式电荷
0
复杂度
198

PROPERTIES

实验与物化性质

来源:PubChem
Density

1.575 at 68 °F (NTP, 1992) - Denser than water; will sink

Solubility

less than 1 mg/mL at 73 °F (NTP, 1992)

Melting Point

297 to 298 °F (NTP, 1992)

Vapor Pressure

0.0000714 [mmHg]

Physical Description

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

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

Ionization Efficiency

Positive

1.57

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

GHS

GHS 分类

来源:PubChem
GHS Classification

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.

HAZARDS

危害信息

来源:PubChem
Regulatory Information

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 Hazards

Flash point data concerning this compound are not available, however, it is probably combustible. (NTP, 1992)

Health Hazards

ACUTE/CHRONIC HAZARDS: When this compound is heated to decomposition it emits very toxic fumes. (NTP, 1992)

Hazards Summary

A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzoic acid and Nitrobenzene. See 3-Nitrobenzoic acid.

Reactive Group

Acids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Reactivity Profile

O-NITROBENZOIC ACID is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides (NTP, 1992).

Air and Water Reactions

Insoluble in water.

Hazard Classes and Categories

Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (98.6%)

SAFETY

安全与防护

来源:PubChem
Fire Fighting

Fires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

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.;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

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)

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

法规信息

来源:PubChem
Regulatory Information

Chemical: Benzoic acid, 2-nitro-

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

USES

用途与制造

来源:PubChem
Uses

Used as a reagent for protection of amine groups and in organic synthesis; [NTP]

General Manufacturing Information

Benzoic acid, 2-nitro-: ACTIVE

ALIASES

名称与别名

86
2-NITROBENZOIC ACID552-16-9o-Nitrobenzoic acidBenzoic acid, 2-nitro-ortho-nitrobenzoic acidCCRIS 2334DTXSID5025738NSC 9576EINECS 209-004-9AI3-08821S6S4653K7ZNSC-9576UNII-S6S4653K7ZNITROBENZOIC ACID, 2-CCRIS-2334DTXCID005738CHEBI:25620oNitrobenzoic acidoCarboxynitrobenzeneNitrobenzoicacid, o

REACTIONS

参与反应

61
HRID109326

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 109326 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID125502

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 125502 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID176733

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 176733 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID203610

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 203610 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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