Basic information
- CAS
586-37-8- Standard SMILES
COc1cccc(C(C)=O)c1- InChIKey
BAYUSCHCCGXLAY-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Names & identifiers
- Preferred name
- 3-Methoxyacetophenone
- IUPAC
- 1-(3-methoxyphenyl)ethanone
- English name
- 3-Methoxyacetophenone
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
3'-Methoxyacetophenone586-37-83-Methoxyacetophenone3-Acetylanisole1-(3-METHOXYPHENYL)ETHANONEm-MethoxyacetophenoneEthanone, 1-(3-methoxyphenyl)-Acetophenone, m-methoxy-NSC 65593Acetophenone, 3'-methoxy-1K3UR56Z4NEINECS 209-573-3
Show more names
Methyl 3-methoxyphenyl ketone1-[3-(METHOXY-D3)PHENYL]ETHAN-1-ONE1-(3-Methoxyphenyl)ethan-1-one, 3-AcetylanisoleM-ACETANISOLE3-ACETANISOLE
NSC-65593AI3-26011DTXSID10207321RIVASTIGMINE HYDROGEN TARTRATE IMPURITY H [EP IMPURITY]RIVASTIGMINE HYDROGEN TARTRATE IMPURITY H (EP IMPURITY)mMethoxyacetophenone3'MethoxyacetophenoneAcetophenone, mmethoxy
Database identifiers
- CAS
586-37-8- PubChem CID
- 11460
- DTXSID
DTXSID10207321- ChEMBL
CHEMBL5270199- UNII
- 1K3UR56Z4N
- EC Number
- 209-573-3
- Nikkaji
- J90.770G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.84
Vapor Pressure0.08 [mmHg]
Physical Description
Pale yellow liquid; [Alfa Aesar MSDS]
Liquid
Physicochemical properties
- Melting point
- -7 °C · -7 °C
- Boiling point
- 239 · 239-241 °C(lit.)
- Density
- 1.094 g/mL · 1.094 g/mL at 25 °C(lit.)
- vapor pressure
- 2.41 · 2.41-10.665Pa at 20-25℃
- refractive index
- 20 · n20/D 1.542(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Liquid
- Specific Gravity
- 1.094 · 1.094
- color
- Clear slightly yellow to slightly brown
- Viscosity
- 20.85 mm2/s · 20.85mm2/s
- Water Solubility
- Fully miscible in water. Soluble in alcohol.
- Sensitive
- Light Sensitive
- BRN
- 878552 · 878552
- Henry's Law Constant
- 1.9 · 1.9×101 mol/(m3Pa) at 25℃, Ji et al. (2008)
- InChI
- 1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
- InChIKey
- BAYUSCHCCGXLAY-UHFFFAOYSA-N
- SMILES
- COc1cccc(c1)C(C)=O
- LogP
- 1.86 · 1.86-2.085 at 20-25℃
- CAS DataBase Reference
- 586 · 586-37-8(CAS DataBase Reference)
- FDA UNII
- 1 K3UR56Z4N · 1K3UR56Z4N
- NIST Chemistry Reference
- 1 · Ethanone, 1-(3-methoxyphenyl)-(586-37-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P261-P280
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/38-22-36/37/38
- Safety Statements
- 23 · 23-24/25-37/39-26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29145000 · 29145000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 60% (12 of 20) of all reports.
Warning
H302 (35%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 17-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17382
Ethanone, 1-(3-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Anisole and Acetophenone. See 4-Acetylanisole.
Hazard Classes and CategoriesAcute Tox. 4 (35%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29145000
- risk_code
- 36/38-22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-37/39-26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Applications
UsesIt is applied in the asymmetric transfer hydrogenation of ketones catalyzed by ruthenium(II) complexes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
60 records
Compound notes
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