Methyl 2-hydroxy-1-naphthoate

C12H10O3CAS 947-65-9202.21 g/mol

Open in Covalent MOL file
OOHO
EsterPhenol

Properties

Molecular formula
C12H10O3
Molar mass
202.21 g/mol
Exact mass
202.0630 Da
logP
2.33Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
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
947-65-9
SMILES
COC(=O)C1=C(C=CC2=CC=CC=C21)O
InChIKey
LEENMPKUUNPLHM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3/c1-15-12(14)11-9-5-3-2-4-8(9)6-7-10(11)13/h2-7,13H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.93 (d, J = 8.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.01 (d, J = 8.3 Hz, 1H), 5.30 (br s, 1H), 3.91 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 153.9, 136.1, 133.8, 128.0, 128.0, 126.1, 125.9, 125.9, 116.9, 113.0, 51.6.
[M + H]+
[M + H]+ Calcd for C12H11O3 203.0703
[M + Na]+
[M + Na]+ Calcd for C12H10NaO3 225.0522
[M − H]−
[M − H]− Calcd for C12H9O3 201.0557
Elemental analysis
Anal. Calcd for C12H10O3: C, 71.28; H, 4.98.

Weigh it out

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Work with Methyl 2-hydroxy-1-naphthoate

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 2,6-dihydroxybenzoate2150-45-063 % similar 2-Hydroxy-1-naphthoic acid2283-08-158 % similar Methyl 3-hydroxy-2-naphthoate883-99-855 % similar Methyl 2-fluoro-6-hydroxybenzoate72373-81-054 % similar Methyl salicylate119-36-853 % similar Methyl 3,4-dihydroxybenzoate2150-43-849 % similar Methyl 2,4,6-trihydroxybenzoate3147-39-549 % similar Methyl 2-naphthoate2459-25-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-0 2-Naphthoxyacetic acid120-23-0 4-Methoxy-1-naphthalenecarboxylic acid13041-62-8 4,4′-Dihydroxydiphenyl ether1965-09-9 6-Methoxy-2-naphthoic acid2471-70-7 Naphthoxyacetic acid2976-75-2 6-Methoxy-1-naphthoic acid36112-61-5 6-Ethyl-3-formylchromone42059-78-9

Elsewhere

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