4-Bromobenzyl mercaptan

C₇H₇BrSCAS 19552-10-4203.10 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₇H₇BrS
Molar mass: 203.10 g/mol
Exact mass: 201.9452 Da
logP: 2.88Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin71.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

19552-10-4

SMILES

C1=CC(=CC=C1CS)Br

InChIKey

CUCKXDPCCYHFMQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H7BrS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

Weigh it out

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

Names and synonyms

1 names

(4-Bromophenyl)methanethiol

Work with 4-Bromobenzyl mercaptan

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

1,4-Benzenedimethanethiol105-09-967 % similar 4-Bromobenzyl bromide589-15-152 % similar Benzyl mercaptan100-53-850 % similar 1,4-Dibromobenzene106-37-650 % similar 1-Bromo-4-ethylbenzene1585-07-550 % similar p-Fluorotoluene-alpha-thiol15894-04-950 % similar 4-Bromobenzenemethanamine3959-07-750 % similar 4-Methylbenzyl mercaptan4498-99-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromothioanisole104-95-0 2-Bromobenzyl mercaptan143888-85-1 2-Bromothioanisole19614-16-5 3-Bromothioanisole33733-73-2

Elsewhere

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