4-chlorobenzyl Isothiocyanate

HCID 19408

Notes Reactions

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Basic information

CAS: 3694-45-9
Standard SMILES: S=C=NCc1ccc(Cl)cc1
InChIKey: DEHXIHUIYSXZNH-UHFFFAOYSA-N
Molecular formula: C8H6ClNS
Average molar mass: 183.66 g/mol
Monoisotopic mass: 182.99094787

Names & identifiers

Preferred name: 4-chlorobenzyl Isothiocyanate
IUPAC: 1-chloro-4-(isothiocyanatomethyl)benzene
English name: 4-Chlorobenzyl isothiocyanate
Molecular formula: C8H6ClNS
Molecular weight: 183.66

Names & synonyms

4-Chlorobenzyl isothiocyanate1-Chloro-4-(isothiocyanatomethyl)benzeneRefChem:521960670-479-43694-45-9Benzene, 1-chloro-4-(isothiocyanatomethyl)-p-Chlorobenzyl isothiocyanateISOTHIOCYANIC ACID, p-CHLOROBENZYL ESTER4-ChlorobenzylisothiocyanateMFCD00041116NSC 221238BRN 2085917

Show more names

4-Chlorobenzylisothiocyanate,95%4-Chlorobenzyl isothiocyate, 98%4-Chlorobenzyl isothiocyanate-97%isothiocyanicacid,p-chlorobenzylester1-chloro-4-(isothiocyanatomethyl)-benzen

Toluene, p-chloro-alpha-isothiocyanato-WLN: SCN1R DGp-chlorobenzylisothiocyanate4-chlorobenzylisothio-cyanate4-12-00-02373 (Beilstein Handbook Reference)SCHEMBL895951Benzene, 1-chloro-4-(isothiocyanatomethyl)- (9CI)CHEMBL2151313

Database identifiers

CAS: 3694-45-9
PubChem CID: 19408
DTXSID: DTXSID80190433
ChEMBL: CHEMBL2151313
EC Number: 670-479-4
Nikkaji: J41.135C

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Boiling point: 170 °C · 170 °C
Density: 1 · 1,27 g/cm3
refractive index: 1.6155 · 1.6155
Flash point: 169 · 169-170°C/25mm
Water Solubility: 27.18 mg/L · 27.18mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 2085917 · 2085917
CAS DataBase Reference: 3694 · 3694-45-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
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
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2810 · 2810
RTECS: 8470000 · NX8470000
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 · 4 items

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 6 reports by companies from 3 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

rtecs: NX8470000
ridadr: 2810
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-36/37/39
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