3,4,5-Trimethoxybenzyl chloride

C10H13ClO3CAS 3840-30-0216.66 g/mol

Open in Covalent MOL file
OClOO
Alkyl halideEther

Properties

Molecular formula
C10H13ClO3
Molar mass
216.66 g/mol
Exact mass
216.0553 Da
Melting point
60–62 °C
Boiling point
110 °C (at 0.1 Torr)
logP
2.45Crippen estimate
Polar surface area
27.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
3840-30-0
SMILES
COc1cc(CCl)cc(OC)c1OC
InChIKey
XXRUQNNAKXZSOS-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3

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Names and synonyms

5 names
  • Benzene, 5-(chloromethyl)-1,2,3-trimethoxy-
  • Toluene, α-chloro-3,4,5-trimethoxy-
  • 5-(Chloromethyl)-1,2,3-trimethoxybenzene
  • NSC 100940
  • 1-(Chloromethyl)-3,4,5-trimethoxybenzene

Work with 3,4,5-Trimethoxybenzyl chloride

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

Veratryl chloride7306-46-962 % similar 3,4,5-Trimethoxybenzylamine18638-99-859 % similar 3,4,5-Trimethoxybenzyl alcohol3840-31-159 % similar 3,4,5-Trimethoxyphenylacetonitrile13338-63-158 % similar 3,5-Dimethoxybenzyl chloride6652-32-057 % similar Elemicin487-11-653 % similar 3-Fluoro-4-methoxybenzyl chloride351-52-050 % similar 3,4,5-Trimethoxytoluene6443-69-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Camphanic acid chloride104530-16-7 3-Oxa-2-oxobornane-4-carbonyl chloride39637-74-6

Elsewhere

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