Anisole

C7H8OCAS 100-66-3108.14 g/mol

Open in Covalent MOL file
O
Ether

Properties

Molecular formula
C7H8O
Molar mass
108.14 g/mol
Exact mass
108.0575 Da
Density
0.9956 g/mL (at 18 °C)
Melting point
−37.3 °C
Boiling point
155.5 °C
Critical temperature
369.0 °C (642.1 K)ChemSep
Critical pressure
41.8 barChemSep
Acentric factor
0.350ChemSep
Enthalpy of formation (gas)
−68.00 kJ/molChemSep
Flash point
51.7 °C (open cup)
logP
1.70Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 2,013 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
100-66-3
SMILES
COc1ccccc1
InChIKey
RDOXTESZEPMUJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.27 (t, J = 7.7 Hz, 2H), 6.92 (tt, J = 7.7, 1.6 Hz, 1H), 6.88 (dd, J = 7.7, 1.6 Hz, 2H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 159.8, 129.4, 120.7, 114.0, 56.0.
[M + H]+
[M + H]+ Calcd for C7H9O 109.0648
[M + Na]+
[M + Na]+ Calcd for C7H8NaO 131.0467
[M − H]−
[M − H]− Calcd for C7H7O 107.0502
Elemental analysis
Anal. Calcd for C7H8O: C, 77.75; H, 7.46.

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Names and synonyms

8 names
  • Benzene, methoxy-
  • Methoxybenzene
  • Methyl phenyl ether
  • Phenyl methyl ether
  • Anisol
  • Phenoxymethane
  • NSC 7920
  • Hichemix MB

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 100-66-3. Each row opens the sheet with its composition and PDF.

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Work with Anisole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methoxybiphenyl613-37-670 % similar 1,4-Dimethoxybenzene150-78-769 % similar 1,3-Dimethoxybenzene151-10-063 % similar 4-Methoxystilbene1142-15-061 % similar N-(4-Methoxyphenyl)aniline1208-86-261 % similar Bis(4-methoxyphenyl)phenylphosphine14180-51-961 % similar 4-Methoxy-N-(4-methoxyphenyl)-N-phenylaniline20440-94-261 % similar 3-Methoxybiphenyl2113-56-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl alcohol100-51-6 p-Cresol106-44-5 m-Cresol108-39-4 (+/-)-cis-Bicyclo[3.2.0]hept-2-en-6-one13173-09-6 O-Cresol-D8203645-65-2 Nortricyclenone-3695-05-6 o-Cresol95-48-7

Elsewhere

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