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Home> Encyclopedia >Other Organic Chemicals>Organic Intermediate>Pharmaceutical Intermediates
6-Chloro-2-hexanone structure
6-Chloro-2-hexanone structure

6-Chloro-2-hexanone

Iupac Name:6-chlorohexan-2-one
CAS No.: 10226-30-9
Molecular Weight:134.603
Modify Date.: 2022-11-24 06:20
Introduction:

Used as pharmaceutical intermediate

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1. Names and Identifiers
1.1 Name
6-Chloro-2-hexanone
1.2 Synonyms

(1S,2R)-1-PHENYL-2-PYRROLIDIN-1-YL-PROPAN-1-OLHYDROCHLORIDE 1-CHLORO-5-HEXANONE 1-CHLOROHEXAN-5-ONE 1-Chlorohexane-5-one 2-Hexanone, 6-chloro- 2-Hexanone,6-chloro 4-CHLOROBUTYL METHYL KETONE 5-chloro-2-hexanone 5-chlorovaleroyl 6-CHLOR-2-HEXANON 6-chloro-2-hexan-2-one 6-Chloro-2-hexanol 6-CHLOROHEXAN-2-ONE Chlorohexanone EINECS 233-546-5 G4V1 methyl 4-chlorobutyl ketone MFCD00191625

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1.3 CAS No.
10226-30-9
1.4 CID
82468
1.5 EINECS(EC#)
233-546-5
1.6 Molecular Formula
C6H11ClO (isomer)
1.7 Inchi
InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
1.8 InChIkey
CMDIDTNMHQUVPE-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(=O)CCCCCl
1.10 Isomers Smiles
CC(=O)CCCCCl
2. Properties
2.1 Density
1.02
2.1 Boiling point
85-87℃ (16 mmHg)
2.1 Refractive index
1.4425-1.4445
2.1 Flash Point
195?
2.1 Precise Quality
134.05000
2.1 PSA
17.07000
2.1 logP
1.98450
2.1 Appearance
Clear yellow to brown Liquid
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
clear yellow to brown liquid
2.4 Color/Form
Clear yellow to brown
2.5 Water Solubility
Insoluble in water, soluble in chloroform (chloroform, carbon), n-heptane, ethanol, butanol, etc.
2.6 StorageTemp
Freezer
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Risk Statements
R36/37/38
3.1 Safety Statements
S26;S37/39
3.1 Hazard Declaration
H315
3.1 RIDADR
NA 1993 / PGIII
3.1 Caution Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
3.1 WGK Germany
3
3.1 Safety

Hazard Codes:?IrritantXi,HarmfulXn
Risk Statements: 36/37/38-20/21/22
?R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 37/39-26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.

3.2 Specification

?6-Chloro-2-hexanone , its cas register number is 10226-30-9. It also can be called 2-Hexanone, 6-chloro- . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: ?Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, 6-Chloro-2-hexanone (CAS NO.10226-30-9) is not compatible with strong oxidizing agents, acids, acid chlorides, carbon dioxide, acid anhydrides, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide.

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3.3 Toxicity

?6-Chloro-2-hexanone (CAS NO.10226-30-9) hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Chemical Properties
clear yellow to brown liquid
8.1 Usage
6-Chloro-2-hexanone in the synthesis of the keto analogs began with 6-chloro-2-hexanone. Substituted 7-(oxoalkyl)theophyllines were synthesized by alkylation of the respective theophyllines with 6-chloro-2-hexanone.
8.2 Synthesis Reference(s)
The Journal of Organic Chemistry, 21, p. 140, 1956 DOI: 10.1021/jo01107a033
9. Computational chemical data
  • Molecular Weight: 134.603g/mol
  • Molecular Formula: C6H11ClO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.2
  • Exact Mass: 134.0498427
  • Monoisotopic Mass: 134.0498427
  • Complexity: 70.9
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 0
  • 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: AAADccBgIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACAeAgEACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAgAAABIBAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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