基本情報
- CAS
1219802-17-1- 標準SMILES
O=C(O)CCCl- InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N- 分子式
- C3H5ClO2
- 平均分子量
- 108.52 g/mol
概要
3-chloropropionic acid appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)
名称と識別子
- 優先名称
- 3-Chloropropionic acid
- IUPAC
- 3-chloropropanoic acid
- 現地名
- 3‐クロロプロピオン酸‐2,2,3,3‐D4
- 英語名
- 3-Chloropropionic--d4 Acid
- 分子式
- C3H5ClO2
- 分子量
- 108.52
名称と別名
名称をさらに表示
データベース識別子
- CAS
1219802-17-1- ChEMBL
CHEMBL1990700- UNII
- R5J180FN9Z
- EC Number
- 203-534-4
- Nikkaji
- J4.069J
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 52.8
実験および物理化学的性質
Density
1.26 (USCG, 1999) - Denser than water; will sink
DENSITY= 1.198 @ 0 °C/4 °C; BP= 155-157 °C /METHYL ESTER/
Color/Form
LEAFLETS FROM PETROLEUM ETHER
CRYSTALS
Solubility
FREELY SOL IN WATER, ALC, CHLOROFORM
MISCIBLE WITH ETHER
Flash Point
greater than 230 °F (USCG, 1999)
Flash point > 110 °C
Boiling Point
392 °F at 760 mmHg (USCG, 1999)
200 °C
Melting Point
106 °F (USCG, 1999)
41 °C
Physical Description
3-chloropropionic acid appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)
Solid; Somewhat hygroscopic; [Merck Index] White solid; [CAMEO]
安全と法規制
GHS分類
GHS Classification
Danger
H302 (24.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 3-chloro-
Status: Active Update: 04-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12262
3-Chloropropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
3-CHLOROPROPIONIC ACID reacts exothermically with bases. Reacts with aqueous solutions containing a base and dissolves if neutralization generates a soluble salt. May react with active metals to form gaseous hydrogen and a metal salt. May corrode or dissolve iron, steel, and aluminum parts and containers. Reacts with cyanide salts to generate gaseous hydrogen cyanide. Reacts with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides to generate flammable and/or toxic gases and heat. Reacts with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Reacts with carbonates and bicarbonates to generate a harmless gas (carbon dioxide) but some heat. Can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. May initiate polymerization reactions or catalyze other chemical reactions. Fires produces highly toxic chloride fumes (USCG, 1999).
Hazard Classes and Categories
Acute Tox. 4 (24.1%)
Skin corrosion/irritation - Category 1
Skin corrosion/irritation - Category 1
Shipment Methods and Regulations
No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./
The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article.
安全と保護具
毒性情報
化学と産業
用途と製造
Uses
Used as an intermediate; [Hawley]
CHEMICAL INTERMEDIATE
U.S. Exports
(1972) No Data
(1975) No Data
U.S. Imports
(1972) No Data
(1975) No Data
U.S. Production
(1972) No Data
(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS
Methods of Manufacturing
OXIDATION OF 3-CHLOROPROPIONALDEHYDE WITH NITRIC ACID
PREPARED BY THE HYDROLYSIS OF ETHYLENE CYANOHYDRIN WITH HYDROCHLORIC ACID; BY THE OXIDATION OF BETA-CHLOROPROPIONALDEHYDE OR OF TRIMETHYLENE CHLOROHYDRIN BY NITRIC ACID. MOUREU, CHAUX, ORG SYN 8, 54 (1928); POWELL, ORG SYN 8, 58 (1928); PAAL, LOBECK, BER 64, 2142 (1931).
応用分野
使用3-Chloropropionic-2,2,3,3-d4 Acid (CAS# 1219802-17-1) is a useful isotopically labeled research compound.
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