p-Fluorobenzyl isothiocyanate
Basic information
- CAS
2740-88-7- Standard SMILES
Fc1ccc(CN=C=S)cc1- InChIKey
LPVNPJMEWWUFHD-UHFFFAOYSA-N- Molecular formula
- C8H6FNS
- Average molar mass
- 167.21 g/mol
- Monoisotopic mass
- 167.02049853
Names & identifiers
- Preferred name
- p-Fluorobenzyl isothiocyanate
- IUPAC
- 1-fluoro-4-(isothiocyanatomethyl)benzene
- English name
- 4-Fluorobenzyl isothiocyanate
- Molecular formula
- C8H6FNS
- Molecular weight
- 167.2
Names & synonyms
2740-88-71-Fluoro-4-(isothiocyanatomethyl)benzenep-Fluorobenzyl isothiocyanateEINECS 220-368-8DTXSID60181829RefChem:858070DTXCID50104320220-368-84-Fluorobenzyl isothiocyanate4-FluorobenzylisothiocyanateBenzene, 1-fluoro-4-(isothiocyanatomethyl)-MFCD00041115
Show more names
4-Fluorobenzylisothiocyanate98%4-Fluorobenzylisothiocyanate,97%4-Fluorobenzyl isothiocyate, 98%4-Fluorobenzyl isothiocyanate 97%4-(Isothiocyanatomethyl)fluorobenzene
CHEMBL3409226(4-fluorophenyl)methanisothiocyanate4-fluorobenzyl-isothiocyanateQQ979Z6GD3SCHEMBL1457562BDBM50073664EBC-03212GEO-01396
Database identifiers
- CAS
2740-88-7- PubChem CID
- 75963
- DTXSID
DTXSID60181829- ChEMBL
CHEMBL3409226- UNII
- QQ979Z6GD3
- EC Number
- 220-368-8
- Nikkaji
- J265.492J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 125 °C · 125 °C
- Density
- 1 · 1,22 g/cm3
- refractive index
- 1.573 · 1.573
- Flash point
- 124 · 124-125°C/6mm
- storage temp.
- Keep Cold
- Appearance
- Colorless to light yellow Liquid
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 2085915 · 2085915
- CAS DataBase Reference
- 2740 · 2740-88-7(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- Hazard Codes
- C,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-25
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, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2810
- hs_code
- 2930909899
- risk_code
- 20/21/22-36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,T,Xi
- hazard_note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- packing_group
- II
- Hazard statements
- H302-H312-H314-H318-H331
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Related reactions
2 records
Compound notes
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