1,3,5-Trichlorobenzene

C₆H₃Cl₃CAS 108-70-3181.44 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆H₃Cl₃
Molar mass: 181.44 g/mol
Exact mass: 179.9300 Da
Density: 1–6 g/mL (at 100 °C)
Melting point: 63.5 °C
Boiling point: 208 °C (at 763 Torr)
Flash point: 107 °C (closed cup)
Water solubility: 6.01 mg/L (25 °C)
logP: 3.65Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed88.2% of notifiers
H312 Harmful in contact with skin78.4% of notifiers
H315 Causes skin irritation76.5% of notifiers
H319 Causes serious eye irritation76.5% of notifiers
H332 Harmful if inhaled78.4% of notifiers
H335 May cause respiratory irritation76.5% of notifiers
H411 Toxic to aquatic life with long lasting effects13.7% of notifiers
H412 Harmful to aquatic life with long lasting effects76.5% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

108-70-3

SMILES

Clc1cc(Cl)cc(Cl)c1

InChIKey

XKEFYDZQGKAQCN-UHFFFAOYSA-N

InChI

InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H

Weigh it out

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Names and synonyms

5 names

Benzene, 1,3,5-trichloro-
Sym-Trichlorobenzene
s-Trichlorobenzene
Symmetrical trichlorobenzene
NSC 4389

Work with 1,3,5-Trichlorobenzene

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

1,3-Dichlorobenzene541-73-162 % similar Bis(3,5-dichlorophenyl) disulfide137897-99-560 % similar 1,3-Dichloro-5-fluorobenzene1435-46-760 % similar 3,5-Dichlorobenzenethiol17231-94-660 % similar Bromo-3,5-dichlorobenzene19752-55-760 % similar 1,3-Dichloro-5-iodobenzene3032-81-360 % similar 3,5-Dichlorophenol591-35-560 % similar 3,5-Dichloroaniline626-43-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2,4-Trichlorobenzene120-82-1 1,2,3-Trichlorobenzene87-61-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia