Methyl 2,6-dichlorobenzoate

C8H6Cl2O2CAS 14920-87-7205.03 g/mol

Open in Covalent MOL file
OOClCl
Aryl halideEster

Properties

Molecular formula
C8H6Cl2O2
Molar mass
205.03 g/mol
Exact mass
203.9745 Da
logP
2.78Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
14920-87-7
SMILES
COC(=O)C1=C(C=CC=C1Cl)Cl
InChIKey
HEYGSGDIWJDORA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.53 (t, J = 7.7 Hz, 1H), 7.40 (d, J = 7.7 Hz, 2H), 3.91 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 136.9, 134.8, 130.5, 126.5, 51.6.
[M + H]+
[M + H]+ Calcd for C8H7Cl2O2 204.9818
[M + Na]+
[M + Na]+ Calcd for C8H6Cl2NaO2 226.9637
[M − H]−
[M − H]− Calcd for C8H5Cl2O2 202.9672
Elemental analysis
Anal. Calcd for C8H6Cl2O2: C, 46.86; H, 2.95.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Methyl 2,6-dichlorobenzoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-bromo-6-chlorobenzoate685892-23-377 % similar Methyl 2-chlorobenzoate610-96-867 % similar Methyl 2-amino-3-chlorobenzoate77820-58-761 % similar Dimethyl isophthalate1459-93-459 % similar Methyl 2,6-difluorobenzoate13671-00-658 % similar Methyl 2,6-dimethoxybenzoate2065-27-258 % similar Methyl 2,6-dihydroxybenzoate2150-45-058 % similar Dimethyl tetrachloroterephthalate1861-32-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dichlorophenylacetic acid10236-60-9 2,4-Dichlorophenylacetic acid19719-28-9 Methyl 2,3-dichlorobenzoate2905-54-6 3,5-Dichlorobenzoic acid methyl ester2905-67-1 Methyl 3,4-dichlorobenzoate2905-68-2 Methyl 2,5-dichlorobenzoate2905-69-3 5-Chloro-2-methoxybenzoyl chloride29568-33-0 3',5'-Dichloro-2'-hydroxyacetophenone3321-92-4

Elsewhere

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