基本情報
- 標準SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1- InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N- 分子式
- C7H4ClNO3
- 平均分子量
- 185.56 g/mol
- 単同位体質量
- 184.98797067
概要
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitrobenzoyl chloride
- IUPAC
- 4-nitrobenzoyl chloride
- 現地名
- 4-ニトロベンゾイル クロリド
- 英語名
- 4-Nitrobenzoyl chloride
- 分子式
- C7H4ClNO3
- 分子量
- 185.56
名称と別名
名称をさらに表示
データベース識別子
- CAS
122-04-3- PubChem CID
- 8502
- DTXSID
DTXSID9025742- ChEMBL
CHEMBL1599838- UNII
- X3H8PW2GC4
- EC Number
- 204-517-4
- Nikkaji
- J47.843A
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 62.9 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
- 形式電荷
- 0
- 複雑度
- 193
実験および物理化学的性質
Physical Description
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
Bright yellow solid with pungent odor; [Merck Index] Yellow crystalline solid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 71 · 71-74 °C (lit.)
- 沸点
- 202 · 202-205 °C/105 mmHg (lit.)
- 比重(密度)
- 1.53 · 1.53
- 屈折率
- 1.589 · 1.5890 (estimate)
- 闪点
- 102 °C · 102 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- テラヒドロフラン、ジクロロメタン、クロロホルム、ピリジンに可溶。
- 外見
- フレークまたはクリスタル
- 色
- 黄色
- 臭い (Odor)
- 刺激臭
- 水溶解度
- 分解する
- Merck
- 14 · 14,6589
- BRN
- 473192 · 473192
- 安定性
- 安定していますが、湿気に弱いです。可燃性。水、アルコール、強酸化剤、強塩基とは相容れない。
- InChI
- 1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
- InChIKey
- SKDHHIUENRGTHK-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)C(Cl)=O
- CAS データベース
- 122 · 122-04-3(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Nitrobenzoic acid chloride(122-04-3)
- EPAの化学物質情報
- p-Nitrobenzoyl chloride (122-04-3)
化学的性質
化学的特性yellow needles or powder
安全と法規制
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoyl chloride, 4-nitro-
Benzoyl chloride, 4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoyl chloride, 4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16497
4-Nitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes ataxia and muscle contraction or spasticity in oral lethal-dose studies of mice, rabbits, and rats; Causes other changes in lungs, thorax, or respiration, pigmented or nucleated red blood cells, and changes in the spleen in 17-week intermittent inhalation studies (species not specified); Causes other changes in blood in 30-day intermittent oral studies of rats; [RTECS] Decomposed by water; [Merck Index] Reacts with water; [CAMEO] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Nitrobenzene and Benzoyl chloride.
Reactivity Profile
P-NITROBENZOYL CHLORIDE is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
安全と保護具
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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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.
毒性情報
安全データ
- F
- 9-19-21
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DM6651000
- ridadr
- UN 3261 8/PG 2
- 毒性
- LD50 orally in Rabbit: 5600 mg/kg
- hs_code
- 29163900
- risk_code
- 34
- 化審法
- (3)-1504
- 安衛法
- 変異原性物質
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Eye Dam. 1Met. Corr. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
使用4-Nitrobenzoyl Chloride is used inorganic syntheses such as Michael additions. Also used in the synthesis of polysubstituted furanonaphthoquinoines.
一般的な説明Yellow needles or powder with a pungent odor.
調製方法
純化方法Crystallise the acid chloride from dry pet ether (b 60-80o), *C6H6 or CCl4. Distil it under vacuum. Irritant. [Adama & Jenkins Org Synth Coll Vol I 394 1941, Beilstein 9 III 1709, 9 IV 1191.]
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