基本情報
- 標準SMILES
O=C(O)CCCl- InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N- 分子式
- C3H5ClO2
- 平均分子量
- 108.52 g/mol
- 単同位体質量
- 107.9978071
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
- 英語名
- 3-Chloropropionic 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
107-94-8- PubChem CID
- 7899
- DTXSID
DTXSID5021546- 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
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]
Kovats Retention Index
970
960.4
物理化学的性質
- 融点
- 37 °C · 37 °C
- 沸点
- 203 · 203-205 °C(lit.)
- 比重(密度)
- 1 · 1,27 g/cm3
- 屈折率
- 1.438 · 1.4380 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 2 O: · H2O: 可溶50mg/mL 無色透明
- 酸解離定数(Pka)
- 3.98 · 3.98(at 25℃)
- 外見
- 結晶性低融点質量
- 色
- 白からベージュ
- PH
- 1 · <1 (200g/l, H2O, 20℃)
- 水溶解度
- 溶けやすい
- Merck
- 14 · 14,2159
- BRN
- 1098495 · 1098495
- InChIKey
- QEYMMOKECZBKAC-UHFFFAOYSA-N
- LogP
- 0.41 · 0.41
- CAS データベース
- 107 · 107-94-8(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Propanoic acid, 3-chloro-(107-94-8)
- EPAの化学物質情報
- 3 · 3-Chloropropionic acid (107-94-8)
化学的性質
化学的特性white to beige crystalline low melting mass
安全と法規制
GHS分類
GHS Classification
Danger
H302 (24.1%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H341 (12.1%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
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.;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
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 Corr. 1B (100%);Muta. 2 (12.1%)
Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1;Carcinogenicity - Category 2;Specific target organ toxicity - Single exposure - Category 1 (respiratory organs);Hazardous to the aquatic environment (Acute) - Category 3;Hazardous to the aquatic environment (Long-term) - Category 3
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
First Aid
EYES OR SKIN: Immediately flush with running water for at least 15 min.; hold eyelids open if necessary. Remove and isolate contaminated clothing and shoes at the site.;INGESTION: If victim is unconscious or having convulsions, do nothing except keep victim warm. (USCG, 1999)
Nonfire Spill Response
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
毒性情報
法規制情報
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
安全データ
- F
- 3-10
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UE8750000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159080
- risk_code
- 35-34-21/22
- 化審法
- (2)-1157
- 安衛法
- 変異原性物質
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- 有毒物質データの
- 107-94-8(Hazardous Substances Data)
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
用途医薬品製造原料、化学製品の中間体
用途有機合成原料。
使用3-Chloropropionic acid was used to study the degradation of 3-chloropropionic acid by Pseudomonas sp. strain isolated from rice paddy fields. It was also used in determination of 3-bromopropionic acid, biomarker for the exposure to 1-bromopropane in human urine by gas chromatography
一般的な説明A white crystalline solid with a sharp odor. Denser than water.
調製方法
純化方法3-Chloropropionic acid [107-94-8] M 108.5, m 41o, 4.08. Crystallise the acid from pet ether or *benzene. [Beilstein 2 IV 748.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…