3,4,5-Trimethoxybenzonitrile

C₁₀H₁₁NO₃CAS 1885-35-4193.20 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₀H₁₁NO₃
Molar mass: 193.20 g/mol
Exact mass: 193.0739 Da
Melting point: 91 °C
logP: 1.58Crippen estimate
Polar surface area: 51.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H332 Harmful if inhaled91.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1885-35-4

SMILES

COc1cc(C#N)cc(OC)c1OC

InChIKey

OSBQUSPVORCDCU-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzenecarbonitrile
NSC 408924

Work with 3,4,5-Trimethoxybenzonitrile

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

3,4-Dimethoxybenzonitrile2024-83-164 % similar 3,5-Dibromo-4-methoxybenzonitrile3336-39-860 % similar 3,5-Dimethoxybenzonitrile19179-31-857 % similar 3-Methoxy-4-methylbenzonitrile3556-60-356 % similar 4-Fluoro-3-methoxybenzonitrile243128-37-255 % similar 4-Hydroxy-3-methoxybenzonitrile4421-08-355 % similar 3,4,5-Trimethoxyphenylacetonitrile13338-63-153 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Benzoyl-DL-alanine1205-02-3 Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-9 (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-7 N-Formyl-L-phenylalanine13200-85-6 Ethyl oxanilate1457-85-8 (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-1 N-Acetyl-DL-phenylglycine15962-46-6 Actarit18699-02-0

Elsewhere

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