CAS 66609-04-9 2-Ethyl-6-methylphenyl isothiocyanate (HCID 144188)

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Basic information

CAS: 66609-04-9
Standard SMILES: CCc1cccc(C)c1N=C=S
InChIKey: IPCSOFYQRXYMDN-UHFFFAOYSA-N
Molecular formula: C10H11NS
Average molar mass: 177.27 g/mol
Monoisotopic mass: 177.06122053

Names & identifiers

Preferred name: 2-Ethyl-6-methylphenyl isothiocyanate
IUPAC: 1-ethyl-2-isothiocyanato-3-methylbenzene
English name: 2-ETHYL-6-METHYLPHENYL ISOTHIOCYANATE
Molecular formula: C10H11NS
Molecular weight: 177.27

Names & synonyms

2-Ethyl-6-methylphenyl isothiocyanate66609-04-9DTXSID70216777RefChem:86926DTXCID00139268IPCSOFYQRXYMDN-UHFFFAOYSA-N1-Ethyl-2-isothiocyanato-3-methylbenzene2-ethyl-6-methylphenylisothiocyanateMFCD000410686-ethyl-2-methylbenzenisothiocyanate1-ethyl-2-isothiocyanato-3-methyl-benzeneSCHEMBL1018021

Show more names

2-Ethyl-6-methylphenyl isothiocyate2-Ethyl-6-methylphenyl isothiocyanate, 97%,Benzene, 1-ethyl-2-isothiocyanato-3-methyl-

SBB0893142-ethyl-6-methylphenyl-isothiocyanateAKOS003332697AS-81328SY061748DB-0210421-Ethyl-2-isothiocyanato-3-methylbenzene #ST50825106

Database identifiers

CAS: 66609-04-9
PubChem CID: 144188
DTXSID: DTXSID70216777
EC Number: 671-032-6
Nikkaji: J1.230.328I

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 184

Physicochemical properties

Boiling point: 88 °C · 88 °C
Density: 1.06 · 1.06
refractive index: 1.612 · 1.6120
Flash point: 88 · 88-91°C/1mm
Specific Gravity: 1.06 · 1.06
Sensitive: Moisture Sensitive
BRN: 2360278 · 2360278
CAS DataBase Reference: 66609 · 66609-04-9(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
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
Risk Statements: 23 · 23/24/25
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · 2811
HazardClass: 6.1 · 6.1

Safety & regulation

GHS classification

GHS Classification · 5 items

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]；H332 (100%): 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.