4-Bromo-2-methylphenyl isocyanate

C₈H₆BrNOCAS 1591-98-6212.05 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₈H₆BrNO
Molar mass: 212.05 g/mol
Exact mass: 210.9633 Da
Boiling point: 78 °C (at 1 Torr)
logP: 2.72Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1591-98-6

SMILES

Cc1cc(Br)ccc1N=C=O

InChIKey

NXAYRHQYINQHRF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzene, 4-bromo-1-isocyanato-2-methyl-
Isocyanic acid, 4-bromo-o-tolyl ester
4-Bromo-1-isocyanato-2-methylbenzene

Work with 4-Bromo-2-methylphenyl isocyanate

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

3,3′-Dimethylbiphenyl 4,4′-diisocyanate91-97-466 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-465 % similar 2-Methylphenyl isocyanate614-68-655 % similar N-(4-Bromo-2-methylphenyl)acetamide24106-05-650 % similar 2,5-Dimethylphenyl isocyanate40397-98-650 % similar Toluene diisocyanate584-84-950 % similar 3-Bromophenyl isocyanate23138-55-849 % similar 4-Bromophenyl isocyanate2493-02-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-methoxybenzonitrile117572-79-9 2-Bromo-5-methoxybenzonitrile138642-47-4 5-Bromo-2-methoxybenzonitrile144649-99-0 7-Bromo-2,3-dihydro-isoindol-1-one200049-46-3 5-Bromo-2-oxindole20870-78-4 4-Bromoisoindolin-1-one337536-15-9 3-Bromomethylbenzisoxazole37924-85-9 5-Bromo-2,3-dihydro-isoindol-1-one552330-86-6

Elsewhere

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