2-Chloro-4-methoxy-1-methylbenzene

C₈H₉ClOCAS 54788-38-4156.61 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₈H₉ClO
Molar mass: 156.61 g/mol
Exact mass: 156.0342 Da
logP: 2.66Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor72% of notifiers
H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation28% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation96% of notifiers

Aggregated from 25 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

54788-38-4

SMILES

CC1=C(C=C(C=C1)OC)Cl

InChIKey

ZMZVVVASCILFJL-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,1-2H3

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

Names and synonyms

1 names

2-Chloro-4-methoxytoluene

Work with 2-Chloro-4-methoxy-1-methylbenzene

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

1,2-Dichloro-4-methoxybenzene36404-30-567 % similar 3,4-Dimethylanisole4685-47-663 % similar 2-Chloro-1,4-dimethoxybenzene2100-42-762 % similar 5-Methoxy-o-toluidine50868-72-962 % similar 2-Chloro-5-methoxybenzenamine2401-24-360 % similar 2-Chloro-4-methoxyphenol18113-03-658 % similar 2-Chloro-1-fluoro-4-methoxybenzene202925-07-358 % similar 1-Bromo-2-chloro-4-methoxybenzene50638-46-558 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2,6-dimethylphenol1123-63-3 (1R)-1-(3-Chlorophenyl)ethanol120121-01-9 (1R)-1-(2-Chlorophenyl)ethan-1-ol120466-66-2 (S)-1-(2-Chlorophenyl)ethanol131864-71-6 1-Chloro-4-methoxy-2-methylbenzene13334-71-9 (1S)-1-(3-Chlorophenyl)ethan-1-ol135145-34-5 1-(2-Chlorophenyl)ethanol13524-04-4 4-Chloro-3-ethylphenol14143-32-9

Elsewhere

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