HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Chlorpropionsäure
2-chloropropionic · 2-Chloropropionoic acid · 2-chloroproprionic acid · NSC-173 · NSC-401806 · 2-Chlorpropionsure · RARECHEM AL BO 1240 · 2-Chloropropionic ac
Identifikatoren & physikalische Daten
| CAS No. | 28554-00-9 |
|---|---|
| Summenformel | C3H5ClO2 |
| Durchschnittliche Molmasse | 108,52 g/mol |
| Monoisotopische Masse | 107,99780708 g/mol |
| SMILES | CC(Cl)C(=O)O |
| InChIKey | GAWAYYRQGQZKCR-UHFFFAOYSA-N |
| PubChem CID | 11734 |
| ChEMBL | CHEMBL1743205 |
| EC No. | 209-952-3 |
| DTXSID | DTXSID0021545 |
| Lokaler Name | 2-Chlorpropionsäure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 61,8 |
| Stoffklassen | Other Classes -> Organic AcidsCorrosives |
| LogP (Verteilungskoeffizient) | 0.76 |
| Geruch | Pungent |
| Dichte | 1.2585 at 68 °F (USCG, 1999) - Denser than waterwill sink1.2585 @ 20 °C/4 °C1.3 g/cm³Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0011.182 g/mL at 25 °C(lit.) |
| Color/Form | CRYSTALS |
| Löslichkeit | SOL IN ALL PROP IN WATER, ALC, ETHERSOL IN ACETONESolubility in water: miscibleH2O: solublefreely soluble |
| Flammpunkt | 225 °F (USCG, 1999)225 °F (107 °C) (CLOSED CUP)106 °C c.c.215 °F |
| Siedepunkt | 366 °F at 760 mmHg (USCG, 1999)187 °C186 °C170-190 °C(lit.) |
| Schmelzpunkt | -12.1 °C-12 °C-12--14 °C |
| Dampfdichte | Relative vapor density (air = 1): 3.75 |
| Dampfdruck | 1.06 [mmHg]0.13 torr @ 20 °CVapor pressure, kPa at 20 °C: 0.104 mm Hg ( 20 °C) |
| Brechungsindex | INDEX OF REFRACTION: 1.4380 @ 20 °C/Dn20/D 1.4345(lit.) |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 2.96±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| pH | <1 (200g/l, H2O, 20℃) |
| BRN | 1720259 |
| Henry-Konstante | 3.8×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6) |
| InChIKey | GAWAYYRQGQZKCR-UHFFFAOYSA-N |
| SMILES | CC(Cl)C(O)=O |
| LogP (Verteilungskoeffizient) | 0.82 at 20.5℃ |
| CAS Datenbank | 598-78-7(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 2-chloro-(598-78-7) |
| EPA chemische Informationen | 2-Chloropropionic acid (598-78-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-chloro-Hazard Traits - Reproductive ToxicityStatus: Active Update: 28-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/52252-Chloropropionic acid: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-chloro-: Human health tier I assessment |
| DOT-Kennzeichnung | Corrosive |
| Brandgefahren | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Special Hazards of Combustion Products: May contain hydrogen chloride and phosgene.· Combustible material: may burn but does not ignite readily.Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Harmful if inhaled. Irritating to throat. May cause severe skin and eye burns. Harmful if absorbed through skin. (USCG, 1999)· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. |
| Gefahrenübersicht | Causes testicular atrophy in rats after high-dose feedingCorrosive to the skin and eyes[ACGIH] |
| DOT-Nummer und Handbuch | 2511 153 |
Anwendungen & Verwendung
Verwenden
2-Chloropropionic acid is used in the preparation of propargyl 2-chloropropionate (PCP), an atom transfer radical polymerization (ATRP) initiator, by the esterification of propargyl alcohol.It can be employed in the synthesis of a biologically active chitin derivative, (1-carboxyethyl) chitosan.It can be treated with o-phenylenediamine phosphate to synthesize benzimidazole derivatives.