2-Bromophenyl isocyanate

C₇H₄BrNOCAS 1592-00-3198.02 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₄BrNO
Molar mass: 198.02 g/mol
Exact mass: 196.9476 Da
logP: 2.42Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed89.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled89.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1592-00-3

SMILES

C1=CC=C(C(=C1)N=C=O)Br

InChIKey

GOOVAYJIVMBWPP-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

Weigh it out

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

Work with 2-Bromophenyl 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

2-Methylphenyl isocyanate614-68-661 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-057 % similar 1,5-Naphthalene diisocyanate3173-72-656 % similar 1-Iodo-2-isocyanatobenzene128255-31-255 % similar 2-Fluorophenyl isocyanate16744-98-255 % similar 2-Chlorophenyl isocyanate3320-83-055 % similar 2-Biphenyl isocyanate17337-13-253 % similar 2-Isocyanatobenzonitrile42066-86-453 % similar

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

Same formula

5-Bromo-benzooxazole132244-31-6 3-Bromophenyl isocyanate23138-55-8 3-Bromo-4-hydroxybenzonitrile2315-86-8 4-Bromophenyl isocyanate2493-02-9 4-Bromo-2-hydroxybenzonitrile288067-35-6 5-Bromo-2-hydroxybenzonitrile40530-18-5

Elsewhere

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