3-Hydroxyacetophenone
Properties
- Molecular formula
- C8H8O2
- Molar mass
- 136.15 g/mol
- Exact mass
- 136.0524 Da
- Melting point
- 96 °C
- Boiling point
- 296 °C
- logP
- 1.59Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed27.6% of notifiers
- H315 Causes skin irritation73.7% of notifiers
- H319 Causes serious eye irritation73.7% of notifiers
- H335 May cause respiratory irritation71.8% of notifiers
Aggregated from 156 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
121-71-1SMILES
CC(=O)c1cccc(O)c1InChIKey
LUJMEECXHPYQOF-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.53 (dt, J = 7.7, 1.6 Hz, 1H), 7.42 (t, J = 1.6 Hz, 1H), 7.38 (t, J = 7.7 Hz, 1H), 7.01 (dt, J = 7.7, 1.6 Hz, 1H), 5.30 (br s, 1H), 2.61 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 198.3, 155.4, 138.4, 129.9, 120.8, 120.2, 115.4, 29.5.[M + H]+
[M + H]+ Calcd for C8H9O2 137.0597[M + Na]+
[M + Na]+ Calcd for C8H8NaO2 159.0417[M − H]−
[M − H]− Calcd for C8H7O2 135.0452Elemental analysis
Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
10 names
- Ethanone, 1-(3-hydroxyphenyl)-
- Acetophenone, 3′-hydroxy-
- 1-(3-Hydroxyphenyl)ethanone
- m-Hydroxyacetophenone
- m-Acetylphenol
- 3-Acetylphenol
- 3′-Hydroxyacetophenone
- 3-Hydroxyphenylethanone
- NSC 2440
- A 0104
Work with 3-Hydroxyacetophenone
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
1,3-Diacetylbenzene6781-42-669 % similar
3,5-Dihydroxyacetophenone51863-60-664 % similar
3-Acetylbenzoic acid586-42-559 % similar
Piceol99-93-459 % similar
3′-Bromoacetophenone2142-63-458 % similar
3′-Fluoroacetophenone455-36-758 % similar
3′-Methylacetophenone585-74-058 % similar
1-(3-Chlorophenyl)ethanone99-02-558 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.