Dimethyl 5-chloroisophthalate

C₁₀H₉ClO₄CAS 20330-90-9228.63 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₉ClO₄
Molar mass: 228.63 g/mol
Exact mass: 228.0189 Da
logP: 1.91Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

20330-90-9

SMILES

COC(=O)C1=CC(=CC(=C1)Cl)C(=O)OC

InChIKey

CMMPMNSOVLQGMJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H9ClO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

Weigh it out

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

Work with Dimethyl 5-chloroisophthalate

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

3,5-Dichlorobenzoic acid methyl ester2905-67-192 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-475 % similar m-Chlorobenzoic acid methyl ester2905-65-970 % similar 2,6-Dimethyl 4-chloropyridine-2,6-dicarboxylate5371-70-067 % similar Methyl 4-chlorobenzoate1126-46-166 % similar Dimethyl isophthalate1459-93-464 % similar Dimethyl 5-bromoisophthalate51760-21-562 % similar Methyl 2,6-dichloroisonicotinate42521-09-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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