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베타-클로로프로피온산

3-Chloropropionic acid

HCID 7899
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
107-94-8
표준 SMILES
O=C(O)CCCl
InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N
분자식
C3H5ClO2
평균 분자량
108.52 g/mol
단동위원소 질량
107.9978071

개요

3-chloropropionic acid appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)

이름 및 식별자

우선 이름
3-Chloropropionic acid
IUPAC
3-chloropropanoic acid
현지명
베타-클로로프로피온산
영어명
3-Chloropropionic acid
분자식
C3H5ClO2
분자량
108.52

이름 및 동의어

3-CHLOROPROPIONIC ACID3-Chloropropanoic acid107-94-8Propanoic acid, 3-chloro-Propionic acid, 3-chloro-beta-Chloropropionic acid3-Chloropropanic acidbeta-Monochloropropionic acidDTXSID5021546R5J180FN9ZNSC-174DTXCID701546
이름 더 보기
3-클로로프로파노익액시드베타-클로로프로피온산3-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

데이터베이스 식별자

CAS
107-94-8
PubChem CID
7899
DTXSID
DTXSID5021546
ChEMBL
CHEMBL1990700
UNII
R5J180FN9Z
EC Number
203-534-4
Nikkaji
J4.069J

물성

구조 계산 물성

XLogP
0.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
6
형식 전하
0
복잡도
52.8

실험 및 물리화학적 성질

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

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

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

Color/Form · 2건

LEAFLETS FROM PETROLEUM ETHER

CRYSTALS

Solubility · 2건

FREELY SOL IN WATER, ALC, CHLOROFORM

MISCIBLE WITH ETHER

Flash Point · 2건

greater than 230 °F (USCG, 1999)

Flash point > 110 °C

Boiling Point · 2건

392 °F at 760 mmHg (USCG, 1999)

200 °C

Melting Point · 2건

106 °F (USCG, 1999)

41 °C

Vapor Pressure0.33 [mmHg]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 3건

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 · 1건

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).

화학 및 산업

용도 및 제조

Uses · 2건

Used as an intermediate; [Hawley]

CHEMICAL INTERMEDIATE

U.S. Exports · 2건

(1972) No Data

(1975) No Data

U.S. Imports · 2건

(1972) No Data

(1975) No Data

U.S. Production · 2건

(1972) No Data

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2건

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
응용 분야 · 2건

용도3-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

일반 설명A white crystalline solid with a sharp odor. Denser than water.

상·하류 제품 정보

상류 원료

아크롤레인3-클로로-1-프로판올프로피온산

관련 반응

80건
반응 기록 만들기
HRID 7093 반응식
HRID 7093반응물로uspto-grants-2006_08
HRID 22102 반응식
HRID 22102반응물로uspto-grants-1995_06
HRID 47056 반응식
HRID 47056반응물로uspto-grants-1979_11
HRID 47058 반응식
HRID 47058반응물로uspto-grants-1979_11
HRID 86561 반응식
HRID 86561반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 128662 반응식
HRID 128662반응물로uspto-grants-1995_11
HRID 129028 반응식
HRID 129028반응물로uspto-grants-1995_11
HRID 129929 반응식
HRID 129929반응물로uspto-grants-1995_11
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Physical Description · 2건

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

물리화학적 성질

녹는점
37 °C · 37 °C
끓는 점
203 · 203-205 °C(lit.)
밀도
1 · 1,27 g/cm3
굴절률
1.438 · 1.4380 (estimate)
인화점
230 °F · >230 °F
저장 조건
30 °C · Store below +30°C.
용해도
2 O: · H2O: 가용성50mg/mL, 투명, 무색
산도 계수 (pKa)
3.98 · 3.98(at 25℃)
물리적 상태
결정질 저융점 질량
색상
흰색에서 베이지색
수소이온지수(pH)
1 · <1 (200g/l, H2O, 20℃)
수용성
자유롭게 용해되는
Merck
14 · 14,2159
BRN
1098495 · 1098495
InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N
LogP
0.41 · 0.41
NIST
3 · Propanoic acid, 3-chloro-(107-94-8)
EPA
3 · 3-Chloropropionic acid (107-94-8)

화학적 성질

white to beige crystalline low melting mass

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

Acute Tox. 4 (24.1%)

Skin corrosion/irritation - Category 1

Skin corrosion/irritation - Category 1

Shipment Methods and Regulations · 2건

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.

안전 및 보호

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)

독성 정보

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.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
UE8750000
ridadr
UN 3261 8/PG 2
HS 번호
29159080
risk_code
35-34-21/22
hazard_code
C
safety_code
26-36/37/39-45
포장분류
III
위험 등급
8
F 고인화성물질
3-10
유해 물질 데이터
107-94-8(Hazardous Substances Data)
Benzene
아크릴로나이트릴
chloropon
2,3-Dichloropropionic acid

하류 제품

3-Phenoxypropionic acid3-(디에틸아미노)프로판산(1R,2R)-N-BOC-1-AMINO-2-페닐사이클로프로판카복실산3-(2,4-difluorophenoxy)propanoic acid3-클로로프로피온산 클로라이드클로르이소시아네이트(2)2,3-Dichloropropionyl chloride3-클로로-1-(4-메톡시페닐)프로판-1-온3-(6-Oxo-6H-phenanthridin-5-yl)-propionic acid3-[4-(메틸티오)페녹시]프로피온산프로판산,3-(4-에톡시페녹시)-(9CI)