3-Chloroanisole
Basic information
- CAS
2845-89-8- Standard SMILES
COc1cccc(Cl)c1- InChIKey
YUKILTJWFRTXGB-UHFFFAOYSA-N- Molecular formula
- C7H7ClO
- Average molar mass
- 142.58 g/mol
- Monoisotopic mass
- 142.0185425
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Chloroanisole
- IUPAC
- 1-chloro-3-methoxybenzene
- English name
- 3-Chloroanisole
- Molecular formula
- C7H7ClO
- Molecular weight
- 142.58
Names & synonyms
3-Chloroanisole2845-89-8Benzene, 1-chloro-3-methoxy-HQ8W659XSKDTXSID7062667RefChem:93501DTXCID9037820220-642-71-CHLORO-3-METHOXYBENZENEm-ChloroanisoleAnisole, m-chloro-1-chloro-3-methoxy-benzene
Show more names
1-chloro-3-methoxy-benzenm-chlorophenylmethyletheroroanisoL3-Chloroanisole>
MFCD000005913-Chloromethoxybenzene3-methoxyphenyl chloride3-chloroanisol20032-78-4meta-Chloroanisole3-anisolyl chlorideEINECS 220-642-7
Database identifiers
- CAS
2845-89-8- PubChem CID
- 17833
- DTXSID
DTXSID7062667- UNII
- HQ8W659XSK
- EC Number
- 220-642-7
- Nikkaji
- J5.167E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.98
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 193 °C · 193 °C (lit.)
- Density
- 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.536(lit.)
- Flash point
- 164 °F · 164 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 235 mg/l · 235mg/l
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.164 · 1.164
- Water Solubility
- 15 g/L · 15g/L(25 ºC)
- BRN
- 2041497 · 2041497
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
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H227 (20%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (20%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P403+P235-P501-P210e-P280a-P370+P378a-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-3-methoxy-: INACTIVE
Applications
Uses3-Chloroanisole was employed as starting reagent in the regioselective synthesis of 4- and 7-alkoxyindoles. It was also employed as electrolyte additive for the overcharging protection of Li-ion cell.
General DescriptionOne-step preparation of 3-chloroanisole from the corresponding 3-substituted nitrobenzene has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
24 records
Compound notes
Loading…