基本情報
- 標準SMILES
CCCCCCCC(=O)Cl- InChIKey
REEZZSHJLXOIHL-UHFFFAOYSA-N- 分子式
- C8H15ClO
- 平均分子量
- 162.66 g/mol
- 単同位体質量
- 162.08114278
概要
Caprylyl chloride is a clear colorless to straw-colored liquid with a pungent odor. (NTP, 1992)
名称と識別子
- 優先名称
- Octanoyl chloride
- IUPAC
- octanoyl chloride
- 現地名
- n-オクタノイルクロリド
- 英語名
- Octanoyl chloride
- 分子式
- C8H15ClO
- 分子量
- 162.66
名称と別名
名称をさらに表示
データベース識別子
- CAS
111-64-8- PubChem CID
- 8124
- DTXSID
DTXSID9024724- ChEMBL
CHEMBL1504663- UNII
- BK8FUS6OVT
- EC Number
- 203-891-6
- Nikkaji
- J95.913H
物性
構造計算による物性
- XLogP
- 4
- 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
- 6
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 91.3
実験および物理化学的性質
Chemical Classes
Toxic Gases & Vapors -> Acid Halides
Corrosives
Density
0.973 at 46 °F (NTP, 1992) - Less dense than water; will float
0.9535 @15°C
Flash Point
177 °F (NTP, 1992)
177 °F
Boiling Point
385 °F at 760 mmHg (NTP, 1992)
195.6 °C @760 [mm Hg]
Melting Point
-30.1 °F (NTP, 1992)
-63 °C
Vapor Pressure
12.7 mmHg at 77 °F ; 22.5 mmHg at 108 °F (NTP, 1992)
12.7 [mmHg]
2.5 [mm Hg] @20 °C
Physical Description
Caprylyl chloride is a clear colorless to straw-colored liquid with a pungent odor. (NTP, 1992)
Clear colorless to straw-colored liquid with a pungent odor; [CAMEO]
物理化学的性質
- 融点
- -63 °C · -63 °C
- 沸点
- 195 °C · 195 °C (lit.)
- 比重(密度)
- 0.953 g/mL · 0.953 g/mL at 25 °C (lit.)
- 蒸気圧
- 2.5 mm · 2.5 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.435(lit.)
- 闪点
- 177 °F · 177 °F
- 貯蔵温度
- 20 °C · −20°C
- 溶解性
- soluble in Chloroform, Methanol
- 外見
- 液体
- 色
- クリア
- 臭い (Odor)
- 刺激臭
- 水溶解度
- 反応する
- BRN
- 635917 · 635917
- 安定性
- Moisture sensitive
- InChI
- 1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
- InChIKey
- REEZZSHJLXOIHL-UHFFFAOYSA-N
- SMILES
- CCCCCCCC(Cl)=O
- CAS データベース
- 111 · 111-64-8(CAS DataBase Reference)
- NISTの化学物質情報
- Octanoyl chloride(111-64-8)
- EPAの化学物質情報
- Octanoyl chloride (111-64-8)
化学的性質
化学的特性clear liquid
安全と法規制
GHS分類
GHS Classification
Danger
H290 (96.4%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P332+P317, P333+P317, P362+P364, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Octanoyl chloride
Status: Active Update: 10-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13360
Octanoyl 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.)
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include eye and skin irritation. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Other symptoms include a burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, vomiting and lacrimation. This compound is extremely destructive to tissue of the mucous membranes, upper respiratory tract, eyes and skin.
Reactivity Profile
CAPRYLYL CHLORIDE is incompatible with bases (including amines), water, alcohols, and with oxidizing agents (NTP, 1992). 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].
Hazard Classes and Categories
Met. Corr. 1 (96.4%)
Corrosives, Flammable agents - 2nd degree, Reactive agents - 1st degree
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 you should spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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.
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
毒性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RH1570000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34-22-43-41-38-23
- 化審法
- (2)-632
- 消防法
- 危-4-3-III
- hazard_code
- C,T
- safety_code
- 26-36/37/39-45-25-39-37-24
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Acute Tox. 2 InhalationEye Dam. 1Met. Corr. 1Skin Irrit. 2Skin Sens. 1
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
応用分野
使用Octanoyl chloride is used to produce adhesives. It is used as an acylating agent for a variety of compounds such as sugars (e.g. Sucrose, aromatic compounds (e.g. Anisole and monoglycerides.
一般的な説明Clear colorless to straw-colored liquid with a pungent odor.
調製方法
製造方法Diphosgene (108.8 g) was added to a mixture of octanoic acid (144.2 g) and DMF (1.5 L) at 70 C°. The mixture was left to stand for 1 h, and then nitrogen was bubbled through it for 30 min at 100 C° to give 96.9% of octanoyl chloride (purity 99.99%). Benzoyl chloride and terephthaloyl chloride were similarly prepared.
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