2-ニトロベンジルシアニド

2-Nitrophenylacetonitrile

HCID 11888

基本情報

CAS
610-66-2
標準SMILES
N#CCc1ccccc1[N+](=O)[O-]
InChIKey
YPRFCQAWSNWRLM-UHFFFAOYSA-N
分子式
C8H6N2O2
平均分子量
162.15 g/mol
単同位体質量
162.04292744

名称と識別子

優先名称
2-Nitrophenylacetonitrile
IUPAC
2-(2-nitrophenyl)acetonitrile
現地名
2-ニトロベンジルシアニド
英語名
2-Nitrophenylacetonitrile
分子式
C8H6N2O2
分子量
162.15

名称と別名

2-Nitrophenylacetonitrile610-66-2(2-Nitrophenyl)acetonitrileBenzeneacetonitrile, 2-nitro-2-Nitrobenzeneacetonitrileo-Nitrobenzacetonitrile(o-Nitrophenyl)acetonitrile2-Nitrobenzyl nitrileAcetonitrile, (o-nitrophenyl)-O-NITROPHENYLACETONITRILEo-Nitrophenyl acetonitrileCCRIS 4681
名称をさらに表示
2-ニトロベンジルシアニド(2-ニトロフェニル)アセトニトリル2-ニトロフェニルアセトニトリル2-(2-ニトロフェニル)アセトニトリルo-ニトロフェニルアセトニトリルo-ニトロ-α-トルニトリル2-ニトロベンゼンアセトニトリル2ニトロフェニルアセトニトリル2‐ニトロフェニルアセトニトリル2-(2-Nitrophenyl)acetonitrile2-nitrobenzylnitrile2-NITROBENZYL CYANIDEO-NITROBENZYL CYANIDE2-NitrobenzylCyanide>o-Nitro-α-toluic nitrile
DTXSID7025768EINECS 210-231-0NSC 99338BRN 1869400NSC-99338DTXCID9057687859F455K63-09-00-02283 (Beilstein Handbook Reference)

データベース識別子

CAS
610-66-2
PubChem CID
11888
DTXSID
DTXSID7025768
ChEMBL
CHEMBL1300441
UNII
7859F455K6
EC Number
210-231-0
Nikkaji
J31.170G

物性

構造計算による物性

XLogP
1.8
極性表面積
69.6 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
1
重原子数
12

実験および物理化学的性質

Solubilityless than 0.1 mg/mL at 68 °F (NTP, 1992)
Boiling Point352 °F at 12 mmHg (NTP, 1992)
Melting Point183 °F (NTP, 1992)
Physical DescriptionO-nitrophenylacetonitrile is a light brown solid. (NTP, 1992)

物理化学的性質

融点
82 · 82-85 °C(lit.)
沸点
178 °C · 178°C
比重(密度)
1.3264 · 1.3264 (rough estimate)
屈折率
1.577 · 1.5770 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
クロロホルム、酢酸エチル

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (91.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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.

危険有害性情報

Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupNitriles;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 件

Nitriles, such as O-NITROPHENYLACETONITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.8%);Acute Tox. 4 (88.9%);Skin Irrit. 2 (91.1%);Eye Irrit. 2 (91.1%);Acute Tox. 4 (97.8%);STOT SE 3 (88.9%)

安全と保護具

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

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 件

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 件

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)

安全データ

wgk
3
tsca
TSCA listed
rtecs
AM1248000
ridadr
3439
hs_code
29269090
risk_code
20/21/22-36/37/38

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetonitrile, 2-nitro-: INACTIVE

応用分野

使用2-Nitrophenylacetonitrile was used in synthesis of 2 or 2,4-substituted α-carbolines via a one-pot tandem reaction of α,β-unsaturated ketones. It was used in the synthesis of strychnine.

一般的な説明Light brown solid.

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関連反応

23 件

化合物ノート

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