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| CAS No.: | 627-30-5 |
|---|---|
| Name: | 3-Chloro-1-propanol |
| Article Data: | 56 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H7ClO |
| Molecular Weight: | 94.541 |
| Synonyms: | 1-Chloro-3-hydroxypropane;1-Chloro-3-propanol;3-Chloro-1-hydroxypropane;1-Propanol,3-chloro-;3-Chloropropanol;3-Chloropropyl alcohol;NSC 60190;Trimethylenechlorohydrin; |
| EINECS: | 210-992-9 |
| Density: | 1.087 g/cm3 |
| Melting Point: | -20 °C |
| Boiling Point: | 165 °C at 760 mmHg |
| Flash Point: | 73.3 °C |
| Solubility: | 300 g/L (20 °C) in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36-36/37/39 |
| Transport Information: | UN 2849 6.1/PG 3 |
| PSA: | 20.23000 |
| LogP: | 0.60760 |
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| Conditions | Yield |
|---|---|
| With hydrogenchloride; benzenesulfonic acid In water at 50 - 90℃; for 13h; Large scale; | 96% |
| With hydrogenchloride at 150 - 170℃; | 60% |
| With disulfur dichloride at 100℃; |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; lithium perchlorate In acetonitrile for 0.666667h; | 87% |
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- 627-30-5
1-chloro-3-hydroxypropane
| Conditions | Yield |
|---|---|
| With zinc tetrafluoroborate In water for 16h; Ambient temperature; | 85% |
| Conditions | Yield |
|---|---|
| With lithium borohydride; Trimethyl borate In diethyl ether for 0.5h; Heating; | 84% |
| With lithium borohydride; Trimethyl borate In diethyl ether for 0.5h; Heating; | 84% |
| With Ν,Ν-dimethylethylamine alane In tetrahydrofuran; toluene at 0℃; for 0.25h; | 99 % Chromat. |
| With lithium aluminium tetrahydride In diethyl ether 1.) 0 deg C, 30 min, 2.) 3 h, room temp.; |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; triphenylphosphine In acetonitrile Product distribution; Mechanism; | A 16% B 75% |
| With hydrogenchloride at 100℃; | |
| With hydrogenchloride | |
| With tert-butylhypochlorite; triphenylphosphine In chloroform Product distribution; 1.) -70 deg C, 2.) RT, 3.) reflux, 24 h; |
| Conditions | Yield |
|---|---|
| hexacarbonyl molybdenum at 140℃; for 6h; | A 27% B 73% |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water; zinc(II) chloride under 44130.5 - 51485.6 Torr; |
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Chemistry
Molecule structure of 3-Chloro-1-propanol (CAS NO.627-30-5):
IUPAC Name: 3-Chloropropan-1-ol
Molecular Weight: 94.54008 g/mol
Molecular Formula: C3H7ClO
Density: 1.087 g/cm3
Melting Point: -20 °C
Boiling Point: 165 °C at 760 mmHg
Flash Point: 73.3 °C
Index of Refraction: 1.427
Molar Refractivity: 22.33 cm3
Molar Volume: 86.9 cm3
Surface Tension: 31.9 dyne/cm
Enthalpy of Vaporization: 46.75 kJ/mol
Vapour Pressure: 0.643 mmHg at 25 °C
Storage Temp.: 0-6 °C
Water Solubility: 300 g/L (20 °C)
XLogP3: 0.5
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Exact Mass: 94.018543
MonoIsotopic Mass: 94.018543
Topological Polar Surface Area: 20.2
Heavy Atom Count: 5
Canonical SMILES: C(CO)CCl
InChI: InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
InChIKey: LAMUXTNQCICZQX-UHFFFAOYSA-N
EINECS: 210-992-9
Product Categories: Cyclomethycaine; Piperocaine; omega-Chloroalkanols; omega-Functional Alkanols, Carboxylic Acids, Amines & Halides
Uses
3-Chloro-1-propanol (CAS NO.627-30-5) is a solvent used for organic synthesis. It is also an important intermediate in pharmaceutical synthesis.
Production
3-Chloro-1-propanol is synthesized from ethylene, formaldehyde reaction with hydrogen chloride.
Toxicity Data With Reference
| 1. | mma-sat 33 µg/plate | ENMUDM Environmental Mutagenesis. 9 (Suppl 9)(1987),1. | ||
| 2. | orl-mus LD50:2300 mg/kg | ZHYGAM Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. 26 (1980),17. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-36/37/38
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 2849 6.1/PG 3
WGK Germany: 3
RTECS: UA8930000
HazardClass: 6.1
PackingGroup: III
HS Code: 29055910
Standards and Recommendations
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
Specification
3-Chloro-1-propanol (CAS NO.627-30-5) is also named as 1-Chloro-3-hydroxypropane ; 3-Chloropropanol ; 3-Chlorpropan-1-ol ; 3-Chlorpropan-1-ol [German] ; 3-Choro-1-propanol ; 4-01-00-01441 (Beilstein Handbook Reference) ; AI3-61821 ; BRN 0773655 ; CCRIS 4767 ; NSC 60190 ; Trimethylene chlorohydrin . 3-Chloro-1-propanol (CAS NO.627-30-5) is colourless liquid with a mild odor. It is toxic by ingestion and inhalation . 3-Chloro-1-propanol is moderately soluble in water. It may be sensitive to prolonged exposure to light. 3-Chloro-1-propanol may react with oxidizing agents. Inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. It may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.