CAS 175205-39-7 5-Fluoro-o-tolyl Isothiocyanate (HCID 519443)

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Basic information

CAS: 175205-39-7
Standard SMILES: Cc1ccc(F)cc1N=C=S
InChIKey: QVCYTKXGZLOVFA-UHFFFAOYSA-N
Molecular formula: C8H6FNS
Average molar mass: 167.21 g/mol
Monoisotopic mass: 167.02049841

Names & identifiers

Preferred name: 5-Fluoro-o-tolyl Isothiocyanate
IUPAC: 4-fluoro-2-isothiocyanato-1-methylbenzene
English name: 5-Fluoro-2-methylphenyl isothiocyanate
Molecular formula: C8H6FNS
Molecular weight: 167.2

Names & synonyms

4-Fluoro-2-isothiocyanato-1-methylbenzene5-Fluoro-o-tolyl IsothiocyanateRefChem:535967670-562-55-Fluoro-2-methylphenyl isothiocyanate175205-39-72-methyl-5-fluorophenylisothiocyanate2-methyl-5-fluorophenyl isothiocyanateMFCD000468005-Fluoro-2-methylphenylisothiocyanateBenzene, 4-fluoro-2-isothiocyanato-1-methyl-Isothiocyanic Acid 5-Fluoro-o-tolyl Ester

Show more names

5-Fluoro-o-tolylIsothiocyanate>5-Fluoro-2-methylphenyl isothiocyate5-Fluoro-2-methylphenylisothiocyanate97%5-Fluoro-2-methylphenyl isothiocyanate 97%

DTXSID703340265-fluoro-2-methylphenyl-isothiocyanateEN300-1263631A8119404-FLUORO-2-ISOTHIOCYANATO-1-METHYL-BENZENESCHEMBL1020719SCHEMBL294018005-fluoro-2-methylbenzenisothiocyanate

Database identifiers

CAS: 175205-39-7
PubChem CID: 519443
DTXSID: DTXSID70334026
EC Number: 670-562-5

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 101 · 101/20mm
Density: 1.2 · 1.20
refractive index: 1.608 · 1.6080-1.6120
Flash point: 105 ℃ · 105℃
form: clear liquid
color: Light orange to Yellow to Green
Sensitive: Moisture Sensitive/Lachrymatory
CAS DataBase Reference: 175205 · 175205-39-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: C,T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 (50%)

Safety data

ridadr: UN1760
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,T,Xi
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H302+H332-H315-H319-H335
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P233-P405-P501