기본 정보
- 표준 SMILES
O=C(O)CCCl- InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N- 분자식
- C3H5ClO2
- 평균 분자량
- 108.52 g/mol
- 단동위원소 질량
- 107.9978071
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
이름 더 보기
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
실험 및 물리화학적 성질
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
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
안전 및 규제
GHS 분류
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.
유해성 정보
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.
안전 및 보호
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)
독성 정보
규제 정보
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
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)
화학 및 산업
용도 및 제조
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).
응용 분야
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
하류 제품
공급사50 곳
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