Basic information
- CAS
2076-56-4- Standard SMILES
S=C=NCc1ccc(Br)cc1- InChIKey
LJLVCPAZYKYXCH-UHFFFAOYSA-N- Molecular formula
- C8H6BrNS
- Average molar mass
- 228.11 g/mol
- Monoisotopic mass
- 226.94043
Names & identifiers
- Preferred name
- 4-Bromobenzylisothiocyanate
- IUPAC
- 1-bromo-4-(isothiocyanatomethyl)benzene
- English name
- 4-Bromobenzylisothiocyanate
- Molecular formula
- C8H6BrNS
- Molecular weight
- 228.11
Names & synonyms
4-Bromobenzylisothiocyanate2076-56-4G3Y4EV6NQD4-bromobenzyl-isothiocyanateNSC-137468Benzene, 1-bromo-4-(isothiocyanatomethyl)-DTXSID00174831RefChem:98186DTXCID00973221-bromo-4-(isothiocyanatomethyl)benzene1-BROMO-4-ISOTHIOCYANATOMETHYLBENZENENSC 137468
Show more names
Benzene,1-bromo-4-(isothiocyanatomethyl)-
UNII-G3Y4EV6NQDSCHEMBL4780073LJLVCPAZYKYXCH-UHFFFAOYSA-NNSC137468AKOS003211311DB-250357EN300-97354G42862
Database identifiers
- CAS
2076-56-4- PubChem CID
- 97620
- DTXSID
DTXSID00174831- UNII
- G3Y4EV6NQD
- EC Number
- 831-537-6
- Nikkaji
- J449.897F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 158 · 158-159 °C(Press: 9 Torr)
- Density
- 1.655 · 1.6550 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- Water Solubility
- 14.83 mg/L · 14.83mg/L(25 ºC)
- FDA UNII
- 3 Y4EV6NQD · G3Y4EV6NQD
- Symbol(GHS)
- 7 · GHS07,GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H331-H302-H312-H314
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05,GHS06
- Hazard statements
- H335-H331-H302-H312-H314
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Suppliers2 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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