(S)-(+)-Epichlorohydrin CAS#: 67843-74-7; 凯望编码 (ChemWhat Code): 30667

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名(S)-(+)-Epichlorohydrin
IUPAC Name(2S)-2-(chloromethyl)oxirane
分子结构Structure of (S)-Epichlorohydrin CAS 67843-74-7
CAS编号 67843-74-7
EINECS NumberNo data available
MDL NumberMFCD00077760
Beilstein Registry Number1420784 
别名(S)-epichlorohydrin, (S)-(+)-1-chloro-2,3-epoxypropane, (S)-3-chloro-1,2-propylene oxide, (S)-(+)-2-(chloromethyl)oxirane, S-(+)-1-chloro-2,3-epoxypropane, (2S)-3-chloro-1,2-epoxypropane, (S)-(+)-2-chloromethyloxirane；CAS Number: 67843-74-7
分子式C3H5ClO
分子量92.524
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
InChI KeyBRLQWZUYTZBJKN-GSVOUGTGSA-N
Canonical SMILESC1[C@H](O1)CCl
Patent Information
Patent IDTitlePublication Date
CN110885325Preparation method (S)- glycidyl-phthalimide (by machine translation)2020
CN108440382A S – N – glycidol phthalic acid imide preparation method (by machine translation)2018
US2013/12532CYCLOPROPANECARBOXYLIC ACID DERIVATIVE2013
US2014/128601PROCESS FOR OBTAINING RIVAROXABAN AND INTERMEDIATE THEREOF2014
US2014/206681BTK INHIBITORS2014

Physical Data

AppearanceColorless Transparent Liquid
Solubilityinsoluble
Flash Point93 °F
Refractive indexn20/D 1.438(lit.)
Boiling Point, °CPressure (Boiling Point), Torr
250.25
Density, g·cm-3Measurement Temperature, °C
1.093524.99

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Comment (NMR Spectroscopy)
Chemical shifts1HCDCl3
Spin-spin coupling constantsCDCl31H-1H
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsCCl4
Spectrumneat (no solvent)
SpectrumCS2
SpectrumCCl4
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)
Spectrumneat (no solvent)
SpectrumCH2Cl2
SpectrumCHCl3
SpectrumCS2
SpectrumCCl4
Spectrumvarious solvent(s)
Description (Raman Spectroscopy)
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of (S)-(+)-Epichlorohydrin CAS 67843-74-7
Route of Synthesis (ROS) of (S)-(+)-Epichlorohydrin CAS 67843-74-7
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride In isopropyl alcohol at 20 – 25℃; for 12h; Reagent/catalyst;93.3%
With benzyltrimethylammonium chloride In isopropyl alcohol at 15 – 25℃; for 12h; Green chemistry;92.7%
With potassium carbonate In isopropyl alcohol for 5h; Reflux;75%
In ethyl acetate
With N-benzyl-N,N,N-triethylammonium chloride In isopropyl alcohol at 43℃; for 12h; Reagent/catalyst;

Safety and Hazards

Pictogram(s)flamecorrosionskullexclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH226 (98.36%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H314 (98.36%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (98.36%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H330 (14.75%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (77.05%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H350 (98.36%): May cause cancer [Danger Carcinogenicity]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP201, P202, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P280, P281, P284, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P320, P321, P322, P330, P333+P313, P361, P363, P370+P378, P403+P233, P403+P235, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationClass 3(6.1); Packaging Group: II; UN Number: 2023
Under the room temperature and away from light
HS Code290389
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量92.5251
logP0.612
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)12.53
Rotatable Bond (RotB)1
Matching Veber Rules2
Bioactivity
In vitro: Efficacy
Quantitative Results
ParameterValue (quant)Unit
Km (Michaelis constant)
161.4		mM
Vmax7.9µmol/min/mg
kcat5.71s-1
kcat/Km0.035mM-1.s-1
Toxicity/Safety Pharmacology
Quantitative Results
pXParameterValue (qual)Value (quant)UnitEffect
2.45
LC50(Lethal dose)=3.58mMDeath
Use Pattern
Used in chiral pharmaceutical intermediates.
As a metabolic regulator, used to synthesize fatty acid oxidation inhibitors;
For the total synthesis of Macquarimicins and the total synthesis of macrolide RK-397;
Chiral structural unit for enantioselective synthesis of hydroxyisoxazolidine and (+)-cis-sylvaticin (a potential antitumor agent)
Used for the synthesis of chiral intermediates and chiral drugs

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