Basic information
- CAS
18967-44-7- Standard SMILES
S=C=NCc1ccccc1Cl- InChIKey
RMVDNJDSLXQPAV-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS
- Average molar mass
- 183.66 g/mol
- Monoisotopic mass
- 182.9909481
Names & identifiers
- Preferred name
- Isothiocyanic acid, o-chlorobenzyl ester
- IUPAC
- 1-chloro-2-(isothiocyanatomethyl)benzene
- English name
- 2-Chlorobenzyl isothiocyanate
- Molecular formula
- C8H6ClNS
- Molecular weight
- 183.66
Names & synonyms
Show more names
Database identifiers
- CAS
18967-44-7- PubChem CID
- 29351
- DTXSID
DTXSID30172380- UNII
- 8JLA99K9EB
- EC Number
- 670-490-4
- Nikkaji
- J41.136A
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
- 165
Physicochemical properties
- Boiling point
- 138 °C · 138 °C
- Density
- 1 · 1,26 g/cm3
- refractive index
- 1.614 · 1.6140
- Flash point
- 137 · 137-138°C/6mm
- Water Solubility
- It hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 2936688 · 2936688
- CAS DataBase Reference
- 18967 · 18967-44-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 JLA99K9EB · 8JLA99K9EB
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 280 · P280-P303+P361+P353-P305+P351+P338-P309-P310
- Hazard Codes
- T
- RIDADR
- 2810 · 2810
- RTECS
- 8460000 · NX8460000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- Limited Quantities
- 5 L · 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)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (80%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- rtecs
- NX8460000
- ridadr
- 2810
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T
- 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)
- Precautionary statements
- P280-P303+P361+P353-P305+P351+P338-P309-P310
Chemistry & industry
Applications
Uses2-Chlorobenzyl isothiocyanate is used as pharmaceutical intermediate.
Suppliers19 total
Related reactions
Compound notes
Loading…