Basic information
- Standard SMILES
COc1cccc(Cl)c1- InChIKey
YUKILTJWFRTXGB-UHFFFAOYSA-N- Molecular formula
- C7H7ClO
- Average molar mass
- 142.58 g/mol
- Monoisotopic mass
- 142.0185425
Names & identifiers
- Preferred name
- 3-Chloroanisole
- IUPAC
- 1-chloro-3-methoxybenzene
- English name
- 3-Chloroanisole
- Molecular formula
- C7H7ClO
- Molecular weight
- 142.58
Names & synonyms
Show more names
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
Kovats Retention Index
1072;1081;1084;1080;1085;1092;1068
1110.8;1126
1582;1588;1604;1618;1623;1628
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
- Henry's Law Constant
- 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
- InChI
- 1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- InChIKey
- YUKILTJWFRTXGB-UHFFFAOYSA-N
- SMILES
- COc1cccc(Cl)c1
- CAS DataBase Reference
- 2845 · 2845-89-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-3-methoxy-(2845-89-8)
- EPA Substance Registry System
- 1 · Benzene, 1-chloro-3-methoxy- (2845-89-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 · P210-P280-P403+P235-P501-P210e-P280a-P370+P378a-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
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];H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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.;Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.;There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).;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. For more detailed information, please visit ECHA C&L website.
Hazard information
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
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
Suppliers50 total
Related reactions
Linked notes
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