2-Chlorocyclohexanone
Basic information
- CAS
822-87-7- Standard SMILES
O=C1CCCCC1Cl- InChIKey
CCHNWURRBFGQCD-UHFFFAOYSA-N- Molecular formula
- C6H9ClO
- Average molar mass
- 132.59 g/mol
- Monoisotopic mass
- 132.0341926
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Chlorocyclohexanone
- IUPAC
- 2-chlorocyclohexan-1-one
- English name
- 2-Chlorocyclohexanone
- Molecular formula
- C6H9ClO
- Molecular weight
- 132.59
Names & synonyms
2-Chlorocyclohexanone822-87-7CYCLOHEXANONE, 2-CHLORO-alpha-ChlorocyclohexanoneDTXSID10215301134E5H2KVNSC-12439DTXCID001530RefChem:86468212-505-52-chlorocyclohexan-1-one2-Chlorocyclohexonone
Show more names
UNII:1134E5H2KV2-chloro-cyclohexanon2-Chlorocyclohexanone 2-Chlorocyclohexanone, 98%+
MFCD00001626.alpha.-Chlorocyclohexanone2-chloro-1-cyclohexanonechlorocyclohexanoneEINECS 212-505-5NSC 124392-chlorocyclohexanon2-chlorocylohexanone
Database identifiers
- CAS
822-87-7- PubChem CID
- 13203
- DTXSID
DTXSID1021530- ChEMBL
CHEMBL3183260- UNII
- 1134E5H2KV
- EC Number
- 212-505-5
- Nikkaji
- J1.738H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 23 °C · 23 °C (lit.)
- Boiling point
- 82 · 82-83 °C/10 mmHg (lit.)
- Density
- 1.161 g/mL · 1.161 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.484(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- colorless to very deep brown
- Water Solubility
- Insoluble in water.
- BRN
- 774100 · 774100
- InChI
- 1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
- InChIKey
- CCHNWURRBFGQCD-UHFFFAOYSA-N
- SMILES
- ClC1CCCCC1=O
- CAS DataBase Reference
- 822 · 822-87-7(CAS DataBase Reference)
- FDA UNII
- 1134 E5H2KV · 1134E5H2KV
- NIST Chemistry Reference
- 2 · Cyclohexanone, 2-chloro-(822-87-7)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Cyclohexanone, 2-chloro-
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-19
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GW1225000
- ridadr
- UN 3335
- hs_code
- 29147000
- risk_code
- 36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37-37/39-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexanone, 2-chloro-: ACTIVE
Applications
Uses2-Chlorocyclohexanone, is an intermediate in the synthesis of variety of pharmaceutical compounds. It is also an intermediate in the synthesis of 1-Chloro-2-methylenecyclohexane .
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
96 records
Compound notes
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