3-Bromopropyl isothiocyanate
Properties
- Molecular formula
- C4H6BrNS
- Molar mass
- 180.06 g/mol
- Exact mass
- 178.9404 Da
- logP
- 1.87Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Danger
- H302 Harmful if swallowed50% of notifiers
- H312 Harmful in contact with skin50% of notifiers
- H314 Causes severe skin burns and eye damage50% of notifiers
- H315 Causes skin irritation50% of notifiers
- H317 May cause an allergic skin reaction50% of notifiers
- H318 Causes serious eye damage50% of notifiers
- H332 Harmful if inhaled50% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501
Identifiers
CAS number
2799-73-7SMILES
S=C=NCCCBrInChIKey
RIUVKCFFZBZEHS-UHFFFAOYSA-NInChI
InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Propane, 1-bromo-3-isothiocyanato-
- Isothiocyanic acid, 3-bromopropyl ester
- 1-Bromo-3-(isothiocyanato)propane
Work with 3-Bromopropyl isothiocyanate
Similar compounds
1,4-Diisothiocyanatobutane4430-51-765 % similar
Butyl isothiocyanate592-82-552 % similar
Pentyl isothiocyanate629-12-950 % similar
Dodecyl isothiocyanate1072-32-848 % similar
1-Isothiocyanatooctadecane2877-26-148 % similar
Tetradecyl isothiocyanate3224-48-448 % similar
Hexyl isothiocyanate4404-45-948 % similar
Heptyl isothiocyanate4426-83-948 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.