3,4-Xylenol

C₈H₁₀OCAS 95-65-8122.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀O
Molar mass: 122.17 g/mol
Exact mass: 122.0732 Da
Density: 0.983 g/mL (at 20 °C)
Melting point: 62.5 °C
Boiling point: 225 °C
pKa: 10.36 (25 °C)
Water solubility: < 1 g/L (20 °C)
logP: 2.01Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 604-006-00-X[1]), via PubChem.

Precautionary statements

P260, P262, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P391, P405, P501

Identifiers

CAS number

95-65-8

SMILES

Cc1ccc(O)cc1C

InChIKey

YCOXTKKNXUZSKD-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Phenol, 3,4-dimethyl-
3,4-Dimethylphenol
4,5-Dimethylphenol
4-Hydroxy-1,2-dimethylbenzene
1,3,4-Xylenol
1-Hydroxy-3,4-dimethylbenzene
NSC 1549
3,4-DMP

Work with 3,4-Xylenol

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methylresorcinol496-73-165 % similar Methylhydroquinone95-71-665 % similar 4-Bromo-3-methylphenol14472-14-160 % similar 4-Amino-3-methylphenol2835-99-660 % similar 3-Amino-4-methylphenol2836-00-260 % similar 4-Fluoro-3-methylphenol452-70-060 % similar 3-Fluoro-4-methylphenol452-78-860 % similar P-Chlorocresol59-50-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylanisole100-84-5 Ethyl phenyl ether103-73-1 4-Methylanisole104-93-8 2,4-Dimethylphenol105-67-9 3,5-Dimethylphenol108-68-9 4-Ethylphenol123-07-9 Dimethylphenol1300-71-6 1-Phenylethanol13323-81-4

Elsewhere

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