3D Mol Similar

(S)-(+)-Epichlorohydrin

: Iupac Name：(2S)-2-(chloromethyl)oxirane; CAS No.: 67843-74-7; Molecular Weight：92.522; Modify Date.: 2022-11-06 03:22; Introduction: S-enantiomer of Epichlorohydrin, (S)-Epichlorohydrin), an important industrial chemical, is a bifunctional alkylating agent with the potential to form DNA cross-links. It is used as a solvent for natural and synthetic resins, gums, cellulose esters and ethers, paints, varnishes, nail enamels and lacquers, cement for Celluloid. Also, it is used as stabilizer. (S)-(+)-EpichlorohydrinSupplier View more+

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1. Names and Identifiers

: 1.1 Name; (S)-(+)-Epichlorohydrin; 1.2 Synonyms; (+)-2-(Chloromethyl)oxirane (+)-Epichlorohydrin (2S)-2-(Chloromethyl)oxirane (S)-(+)-1-CHLORO-2,3-EPOXYPROPANE (S)-(+)-2-(Chloromethyl)oxirane(S)-Epichlorohydrin(S) 1-Chloro-2,3-epoxypropane (S)-3-Chloropropylene Oxide(S)-Chloromethyloxirane(S)-(+)-1-Chloro-2,3-epoxypropane2-(Chloromethyl)oxirane (S)-(+)-CHLOROMETHYLOXIRANE (S)-(Chloromethyl)oxirane (S)-1-CHLORO-2,3-EPOXYPROPANE (S)-2-Chloromethyloxirane (S)-3-CHLOROPROPYLENE OXIDE (S)-CHLOROMETHYLOXIRANE (S)-Epichlorhydrin (S)-Epichlorohydrin 2(S)-Epichlorohydrin OXIRANE, (CHLOROMETHYL)-, (2S)- Oxirane, (chloromethyl)-, (S)- Oxirane, 2-(chloromethyl)-, (2S)- S(+)-2-(CHLOROMETHYL)OXIRANE; View all

1.3 CAS No.: 67843-74-7

1.4 CID: 149428

1.5 EINECS(EC#): 482-080-0; 614-150-5

1.6 Molecular Formula: C3H5ClO (isomer)

1.7 Inchi: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1

1.8 InChIkey: BRLQWZUYTZBJKN-GSVOUGTGSA-N

1.9 Canonical Smiles: C1C(O1)CCl

1.10 Isomers Smiles: C1[C@H](O1)CCl

2. Properties

2.1 Density: 1.183

2.1 Melting point: ?57 oC(lit.)

2.1 Boiling point: 114℃

2.1 Refractive index: 1.4365-1.4385

2.1 Flash Point: 33℃

2.2 Precise Quality: 92.00290

2.2 PSA: 12.53000

2.2 logP: 0.62400

2.2 VaporDensity: 3.2 (vs air)

2.3 Appearance: Transparent liquid

2.4 Storage: Keep Cold.

2.5 Chemical Properties: Colorless to light yellow liqui

2.6 Color/Form: Clear colorless to very pale yellow

2.7 Water Solubility: insoluble

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 40 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (97.5%): 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 (97.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H330 (12.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (80%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H350 (97.5%): May cause cancer [Danger Carcinogenicity]
H361 (15%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

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.

Precautionary Statement Codes
P201, 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; View all

3.2 Usage: S-enantiomer of Epichlorohydrin, (S)-Epichlorohydrin), an important industrial chemical, is a bifunctional alkylating agent with the potential to form DNA cross-links. It is used as a solvent for natural and synthetic resins, gums, cellulose esters and ethers, paints, varnishes, nail enamels and lacquers, cement for Celluloid. Also, it is used as stabilizer. (S)-(+)-EpichlorohydrinSupplier

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R10;R23/24/25;R34;R43;R45

4.1 Safety Statements: S45;S53

4.1 Packing Group: II

4.1 Hazard Class: 6.1

4.1 RIDADR: UN 2023

4.1 WGK Germany: 3

4.1 RTECS: TX4900000

4.1 Safety: Hazard Codes of of?(S)-(+)-Epichlorohydrin (CAS NO.67843-74-7):? T
Risk Statements: 45-10-23/24/25-34-43?
R45: May cause cancer.?
R10: Flammable.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
R34: Causes burns.?
R43: May cause sensitization by skin contact.
Safety Statements: 53-45?
S53:Avoid exposure - obtain special instructions before use.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2023 6.1/PG 2
WGK Germany: 3
RTECS: TX4900000
HazardClass: 6.1
PackingGroup: II

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H301 Toxic if swallowed H311 Toxic in contact with skin H314 Causes severe skin burns and eye damage H317 May cause an allergic skin reaction H331 Toxic if inhaled H350 May cause cancer
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P311 Call a POISON CENTER/doctor/\u2026 P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

67843-74-7Total: 17 Synthesis Route

96-23-1 118 Suppliers

67843-74-7 227 Suppliers

51594-55-9 213 Suppliers

Literatures:
Tetrahedron, , vol. 36, p. 3391 - 3398
Yield: null

106-89-8 224 Suppliers

67843-74-7 227 Suppliers

Literatures:
CHIROCHEM CO., LTD. Patent: WO2008/153280 A1, 2008 ; Location in patent: Page/Page column 41 ;
Yield: ~83%

616-23-9 30 Suppliers

67843-74-7 227 Suppliers

Literatures:
Kasai; Sakaguchi Tetrahedron Letters, 1992 , vol. 33, # 9 p. 1211 - 1212
Yield: ~74%

View all

7. Precursor and Product

precursor:

621-84-1

67800-61-7

3132-64-7

616-23-9

51594-55-9

14199-15-6

106-89-8

108-95-2

4248-19-5

96-23-1

product :

2238-07-5

22910-07-2

777934-41-5

452105-35-0

133397-54-3

57011-48-0

19667-37-9

71031-03-3

30569-34-7

97798-50-0

181140-34-1

13880-89-2

105780-38-9

60827-45-4

169048-83-3

184488-19-5

127913-44-4

198226-53-8

14618-80-5

256372-58-4

56715-28-7

622-04-8

121906-43-2

61249-00-1

View all

8. Other Information

8.0 Usage: (S)-(+)-Epichlorohydrin is utilized for the synthesis of macquarimicins and hydroxyisoxazolidines and (+)-cis-sylvaticin, which is a potential antitumor agent. It is used to synthesize inhibitors of fatty acid oxidation as potential metabolic modulators. It acts as a solvent for natural and synthetic resins, gums, cellulose esters and ethers, paints, varnishes, nail enamels, lacquers and cement for celluloid. It is also used as a stabilizer and also useful as a bifunctional alkylating agent with the potential to form DNA cross-links.

9. Computational chemical data

Molecular Weight: 92.522g/mol
Molecular Formula: C₃H₅ClO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 92.0028925
Monoisotopic Mass: 92.0028925
Complexity: 37.9
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.5
Heavy Atom Count: 5
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBAIAAEAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACBeggEIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is (S)-(+)-Epichlorohydrin and how is it synthesized? Mar 13 2023
(S)-(+)-Epichlorohydrin, also known as (S)-(+)-Epichlorohydrin, is a colorless or light yellow liquid at room temperature and pressure. It belongs to the class of epoxy propane derivatives and is comm..

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