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3-クロロプロピオン酸

3-Chloropropionic acid

HCID 7899
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
107-94-8
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

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
英語名
3-Chloropropionic acid
分子式
C3H5ClO2
分子量
108.52

名称と別名

3-CHLOROPROPIONIC ACID3-Chloropropanoic acid107-94-8Propanoic acid, 3-chloro-Propionic acid, 3-chloro-beta-Chloropropionic acid3-Chloropropanic acidbeta-Monochloropropionic acidDTXSID5021546R5J180FN9ZNSC-174DTXCID701546
名称をさらに表示
3-クロロプロピオン酸クロロプロピオン酸3-クロロプロパン酸β-クロロプロピオン酸3-クロロプロピオン酸(β-〃)3‐クロロプロピオン酸3-chloropropionicβ-Chloropropioni cacidb-Chloropropionic acid3-Chloropropionic acid,98%AKOS BBS-00003850oropropionic acid3-ChlorpropionsureRARECHEM AL BO 01613-Chloropropionic ac
RefChem:500519203-534-43-chloro-propionic acidR-Chloropropionate.beta.-Chloropropionic acidchloromethyl acetic acidWLN: QV2G.beta.-Monochloropropionic acid

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
52.8

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP0.41
Density · 2 件

1.26 (USCG, 1999) - Denser than water; will sink

DENSITY= 1.198 @ 0 °C/4 °C; BP= 155-157 °C /METHYL ESTER/

Color/Form · 2 件

LEAFLETS FROM PETROLEUM ETHER

CRYSTALS

Solubility · 2 件

FREELY SOL IN WATER, ALC, CHLOROFORM

MISCIBLE WITH ETHER

Flash Point · 2 件

greater than 230 °F (USCG, 1999)

Flash point > 110 °C

Boiling Point · 2 件

392 °F at 760 mmHg (USCG, 1999)

200 °C

Melting Point · 2 件

106 °F (USCG, 1999)

41 °C

Vapor Pressure0.33 [mmHg]
Physical Description

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

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 · 3 件

Chemical: Propanoic acid, 3-chloro-

REACH registered substance: 3-chloropropionic acid (EC: 203-534-4)

3-Chloropropionic acid: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelCorrosive
Fire HazardsSpecial Hazards of Combustion Products: Contain toxic chloride fumes.
Health HazardsContact may cause skin and eye burns. Harmful if swallowed. (USCG, 1999)
Hazards SummaryEmergency treatment: irritants; [HSDB] May cause burns to skin and eyes; [CAMEO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 件

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).

化学と産業

用途と製造

Uses · 2 件

Used as an intermediate; [Hawley]

CHEMICAL INTERMEDIATE

U.S. Exports · 2 件

(1972) No Data

(1975) No Data

U.S. Imports · 2 件

(1972) No Data

(1975) No Data

U.S. Production · 2 件

(1972) No Data

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2 件

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).

General Manufacturing InformationPropanoic acid, 3-chloro-: ACTIVE
応用分野 · 4 件

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

関連反応

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HRID 47056 の反応式
HRID 47056反応物としてuspto-grants-1979_11
HRID 47058 の反応式
HRID 47058反応物としてuspto-grants-1979_11
HRID 86561 の反応式
HRID 86561反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 128662 の反応式
HRID 128662反応物としてuspto-grants-1995_11
HRID 129028 の反応式
HRID 129028反応物としてuspto-grants-1995_11
HRID 129929 の反応式
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1 / 10 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
· 2 件

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]

Dissociation ConstantsK: @ 25 °C= 1.01X10-4

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

Air and Water ReactionsWater soluble.
Hazard Classes and Categories · 3 件

Acute Tox. 4 (24.1%)

Skin corrosion/irritation - Category 1

Skin corrosion/irritation - Category 1

Shipment Methods and Regulations · 2 件

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

Fire FightingFire Extinguishing Agents: Small fires: dry chemical, CO2, water spray or foam; large fires: water spray, fog or foam. (USCG, 1999)
First AidEYES 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.
Nonfire Spill ResponseExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)Wear self-contained positive pressure breathing apparatus and full protective clothing. (USCG, 1999)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Human Toxicity ExcerptsTHE ALPHA-POSITION /OF THE HALOGEN RELATIVE TO BETA-POSITION/ IS ASSOC WITH A MUCH GREATER TOXICITY.
Non-Human Toxicity ExcerptsFOUR ORGANOHALIDES (INCLUDING 3-CHLOROPROPIONIC ACID) PRODUCED ELEVATED LUNG TUMOR RESPONSE WHICH WAS SIGNIFICANT BY STUDENT'S T TEST & THE CHI-2 TEST.

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)

上流原料

アクロレイン (モノマー)3-クロロ-1-プロパノールプロピオン酸Benzeneアクリロニトリル2,2,3-トリクロロプロピオン酸2,3-ジクロロプロピオン酸

下流製品

3-フェノキシプロピオン酸3-(Diethylamino)propanoic acid(1R,2R)-N-Boc-1-amino-2-phenylcyclopropanecarboxylic acid3-(2,4-ジフルオロフェノキシ)プロパン酸3-クロロプロピオニルクロリドイソシアン酸 2-クロロエチル2,3-ジクロロプロピオン酸クロリド3-クロロ-4'-メトキシプロピオフェノン 塩化物3-(6-Oxo-6H-phenanthridin-5-yl)-propionic acid3-[4-(Methylthio)phenoxy]propionic AcidPropanoic acid, 3-(4-ethoxyphenoxy)- (9CI)