基本情報
- 標準SMILES
CC(C)C(=O)Cl- InChIKey
DGMOBVGABMBZSB-UHFFFAOYSA-N- 分子式
- C4H7ClO
- 平均分子量
- 106.55 g/mol
- 単同位体質量
- 106.01854252
概要
Isobutyryl chloride appears as a colorless liquid. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
名称と識別子
- 優先名称
- Isobutyryl chloride
- IUPAC
- 2-methylpropanoyl chloride
- 現地名
- イソ酪酸 クロリド
- 英語名
- Isobutyryl chloride
- 分子式
- C4H7ClO
- 分子量
- 106.55
名称と別名
名称をさらに表示
データベース識別子
- CAS
79-30-1- PubChem CID
- 62325
- DTXSID
DTXSID0052542- UNII
- 6617F0VJZC
- EC Number
- 201-194-1
- Nikkaji
- J3.839C
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 58.6
実験および物理化学的性質
Chemical Classes
Toxic Gases & Vapors -> Acid Halides
Flammable agents - 3rd degree
Physical Description
Isobutyryl chloride appears as a colorless liquid. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
Liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -90 °C · -90 °C (lit.)
- 沸点
- 91 · 91-93 °C (lit.)
- 比重(密度)
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.07 mm · 0.07 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.407(lit.)
- 闪点
- 34 °F · 34 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- クロロホルム、氷酢酸、エーテル、トルエン、塩化メチレン、ベンゼンと混和します。
- 外見
- 液体
- 色
- クリア
- 臭い (Odor)
- 悪臭
- PH
- 7 · <7 (H2O)
- 爆発限界(explosive limit)
- 2.1 · 2.1-8.2%(V)
- 水溶解度
- 反応する
- BRN
- 605393 · 605393
- InChI
- 1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
- InChIKey
- DGMOBVGABMBZSB-UHFFFAOYSA-N
- SMILES
- CC(C)C(Cl)=O
- CAS データベース
- 79 · 79-30-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Methylpropanoyl chloride(79-30-1)
- EPAの化学物質情報
- 2 · Propanoyl chloride, 2-methyl- (79-30-1)
化学的性質
化学的特性Colorless liquid.Soluble in ether; reacts with water and alcohol.
安全と法規制
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Status: Active Update: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13467
Isobutyryl chloride: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
Hazards Summary
A severe eye irritant; Causes focal lung fibrosis and acute pulmonary edema in inhalation lethal-concentration studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Reactivity Profile
ISOBUTYRYL CHLORIDE is water reactive. Incompatible with strong oxidizing agents, alcohols, bases (including amines). 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].
DOT Hazard Classification
Isobutyryl chloride
UN2395
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
安全と保護具
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
General First Aid:
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
Isolation and Evacuation
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Immediate precautionary measure
When spilled in water
When spilled in water
毒性情報
安全データ
- F
- 13
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UC3944000
- ridadr
- UN 2395
- hs_code
- 29159080
- risk_code
- 11-35-23
- 化審法
- (2)-632
- 消防法
- 危-4-1-II
- hazard_code
- F,C,T
- hazard_note
- Highly Flammable/Corrosive/Moisture Sensitive
- safety_code
- 16-23-26-36-45-36/37/39-28A
- hazard_class
- 3
- packing_group
- II
- 自然発火温度
- 325 °C
- Hazard Classifications
- Flam. Liq. 2Skin Corr. 1A
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
使用Isobutyryl chloride is used in the preparation of fully isobutyramide terminated hyperbranched polyethylenimines. It plays an important role in the separation and identification of shikonin and its ester derivatives in the root epidermis of Echium italicum L. It acts as an acylating agent for the ketimine derivatives of alfa-amino esters, nucleosides and pyrroles. Further, it is used in the preparation of organic peroxides. In addition to this, it is used as an intermediate for dyes, textile auxiliaries and peroxide compounds.
一般的な説明A colorless liquid. Flash point near 50°F. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
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