2-Chloro-5-amino-acetophenone
Properties
- Molecular formula
- C8H8ClNO
- Molar mass
- 169.61 g/mol
- Exact mass
- 169.0294 Da
- logP
- 2.12Crippen estimate
- Polar surface area
- 43.1 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
99914-14-4SMILES
CC(=O)C1=C(C=CC(=C1)N)ClInChIKey
OFXIFGBYOCETDW-UHFFFAOYSA-NInChI
InChI=1S/C8H8ClNO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,10H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.28 (d, J = 7.7 Hz, 1H), 7.21 (d, J = 1.6 Hz, 1H), 6.80 (dd, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 2H), 2.61 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 198.3, 144.7, 138.0, 129.5, 124.6, 120.6, 115.8, 29.5.[M + H]+
[M + H]+ Calcd for C8H9ClNO 170.0367[M + Na]+
[M + Na]+ Calcd for C8H8ClNNaO 192.0187[M − H]−
[M − H]− Calcd for C8H7ClNO 168.0222Elemental analysis
Anal. Calcd for C8H8ClNO: C, 56.65; H, 4.75; N, 8.26.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 1-(5-Amino-2-chlorophenyl)ethanone
Work with 2-Chloro-5-amino-acetophenone
Similar compounds
1-(2,5-Dichlorophenyl)ethanone2476-37-164 % similar
2'-Chloro-5'-fluoroacetophenone2965-16-460 % similar
5-Amino-2-chlorobenzoic acid89-54-360 % similar
Methyl-5-amino-2-chlorobenzoate42122-75-859 % similar
2′-Chloroacetophenone2142-68-959 % similar
3'-Aminoacetophenone99-03-656 % similar
4'-Amino-2'-hydroxyacetophenone2476-29-156 % similar
2'-Chloro-5'-(trifluoromethyl)acetophenone71648-45-855 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.