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3-Chlorpropionsure

3-Chloropropionic acid

HCID 7899
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Grundinformationen

CAS
107-94-8
Standard-SMILES
O=C(O)CCCl
InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N
Summenformel
C3H5ClO2
Durchschnittliche Molmasse
108,52 g/mol
Monoisotopische Masse
107,9978071

Überblick

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

Namen und Bezeichner

Bevorzugter Name
3-Chloropropionic acid
IUPAC
3-chloropropanoic acid
Lokaler Name
3-Chlorpropionsure
Englischer Name
3-Chloropropionic acid
Summenformel
C3H5ClO2
Molmasse
108.52

Namen und Synonyme

3-CHLOROPROPIONIC ACID3-Chloropropanoic acid107-94-8Propanoic acid, 3-chloro-Propionic acid, 3-chloro-beta-Chloropropionic acid3-Chloropropanic acidbeta-Monochloropropionic acidDTXSID5021546R5J180FN9ZNSC-174DTXCID701546
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,4
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
6
Formalladung
0
Komplexität
52,8

Experimentelle und physikochemische Eigenschaften

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

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 Einträge

LEAFLETS FROM PETROLEUM ETHER

CRYSTALS

Solubility · 2 Einträge

FREELY SOL IN WATER, ALC, CHLOROFORM

MISCIBLE WITH ETHER

Flash Point · 2 Einträge

greater than 230 °F (USCG, 1999)

Flash point > 110 °C

Boiling Point · 2 Einträge

392 °F at 760 mmHg (USCG, 1999)

200 °C

Melting Point · 2 Einträge

106 °F (USCG, 1999)

41 °C

Vapor Pressure0.33 [mmHg]
Physical Description · 2 Einträge

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

Physikochemische Eigenschaften

Schmelzpunkt
37 °C · 37 °C
Siedepunkt
203 · 203-205 °C(lit.)
Dichte
1 · 1,27 g/cm3
Brechungsindex
1.438 · 1.4380 (estimate)
Flammpunkt
230 °F · >230 °F
storage temp.
30 °C · Store below +30°C.
Löslichkeit
2 O: · H2O: soluble50mg/mL, clear, colorless
pka
3.98 · 3.98(at 25℃)
Aggregatzustand
Crystalline Low Melting Mass
Farbe
White to beige
PH
1 · <1 (200g/l, H2O, 20℃)
Wasserlöslichkeit
freely soluble
Merck
14 · 14,2159
BRN
1098495 · 1098495
InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N
LogP
0.41 · 0.41
CAS Datenbank
107 · 107-94-8(CAS DataBase Reference)
NIST chemische Informationen
3 · Propanoic acid, 3-chloro-(107-94-8)
EPA chemische Informationen
3 · 3-Chloropropionic acid (107-94-8)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Eintrag

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).

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

Acute Tox. 4 (24.1%)

Skin corrosion/irritation - Category 1

Skin corrosion/irritation - Category 1

Shipment Methods and Regulations · 2 Einträge

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.

Sicherheit und Schutzausrüstung

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)

Toxikologische Informationen

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.

Sicherheitsdaten

F
3-10
wgk
1
tsca
TSCA listed
ridadr
UN 3261 8/PG 2
hs_code
29159080
RTECS-Nr.
UE8750000
risk_code
35-34-21/22
hazard_code
C
safety_code
26-36/37/39-45
hazard_class
8
packing_group
III
Giftige Stoffe Daten
107-94-8(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

Used as an intermediate; [Hawley]

CHEMICAL INTERMEDIATE

U.S. Exports · 2 Einträge

(1972) No Data

(1975) No Data

U.S. Imports · 2 Einträge

(1972) No Data

(1975) No Data

U.S. Production · 2 Einträge

(1972) No Data

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2 Einträge

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
Anwendungen · 1 Eintrag

Verwenden3-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

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

2-Propenal3-Chlorpropan-1-olPropionsureBenzeneAcrylnitrilChloropon2,3-Dichlorpropansäure

Nachgelagerte Produkte

3-Phenoxypropionsure3-(Diethylamino)propanoic acid(1R,2R)-N-Boc-1-amino-2-phenylcyclopropanecarboxylic acid3-(2,4-difluorophenoxy)propanoic acid3-Chlorpropionylchlorid2-Chlorethylisocyanat2,3-Dichlorpropionylchlorid3-Chloro-1-(4-methoxyphenyl)propan-1-one3-(6-Oxo-6H-phenanthridin-5-yl)-propionic acid3-[4-(Methylthio)phenoxy]propionic AcidPropanoic acid, 3-(4-ethoxyphenoxy)- (9CI)

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