2-Methylbenzoxazole

C₈H₇NOCAS 95-21-6133.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇NO
Molar mass: 133.15 g/mol
Exact mass: 133.0528 Da
Density: 1.1294 g/mL (at 20 °C)
Melting point: 9.5 °C
Boiling point: 200.5 °C
logP: 2.14Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor66.7% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin59.3% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage32.6% of notifiers
H319 Causes serious eye irritation67.4% of notifiers
H332 Harmful if inhaled59.3% of notifiers
H335 May cause respiratory irritation99.3% of notifiers

Aggregated from 135 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

95-21-6

SMILES

Cc1nc2ccccc2o1

InChIKey

DQSHFKPKFISSNM-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

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

Names and synonyms

4 names

Benzoxazole, 2-methyl-
2-Methyl-1,3-benzoxazole
NSC 3824
2-Methylbenzo[d]oxazole

Work with 2-Methylbenzoxazole

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

2-Methylnaphth[2,3-d]oxazole20686-66-260 % similar 2-Methyl-5-phenylbenzoxazole61931-68-859 % similar 2,5-Dimethylbenzoxazole5676-58-457 % similar 5-Chloro-2-methylbenzoxazole19219-99-953 % similar 2-Methyl-4H-3,1-benzoxazin-4-one525-76-853 % similar 2-Methyl-1,3-benzoxazol-6-amine5676-60-853 % similar 2-Mercaptobenzoxazole2382-96-952 % similar 2(3H)-Benzoxazolone59-49-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Mandelonitrile10020-96-9 5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 7-Hydroxyindole2380-84-9 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1

Elsewhere

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