CAS 190774-50-6 2-Fluoro-5-methylphenyl isocyanate (HCID 2733377)

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Basic information

CAS: 190774-50-6
Standard SMILES: Cc1ccc(F)c(N=C=O)c1
InChIKey: GLSUJZPVKMKUPJ-UHFFFAOYSA-N
Molecular formula: C8H6FNO
Average molar mass: 151.14 g/mol
Monoisotopic mass: 151.04334203

Names & identifiers

Preferred name: 2-Fluoro-5-methylphenyl isocyanate
IUPAC: 1-fluoro-2-isocyanato-4-methylbenzene
English name: 2-Fluoro-5-methylphenyl isocyanate
Molecular formula: C8H6FNO
Molecular weight: 151.14

Names & synonyms

190774-50-62-Fluoro-5-methylphenyl isocyanateDTXSID90369875RefChem:261001DTXCID40320911626-047-21-fluoro-2-isocyanato-4-methylbenzene2-Fluoro-5-MethylphenylIsocyanateBenzene, 1-fluoro-2-isocyanato-4-methyl-MFCD006730501-FLUORO-2-ISOCYANATO-4-METHYL-BENZENE2-fluoro-5-methylbenzenisocyanate

Show more names

2-Fluoro-5-methyl isocyanate2-Fluoro-5-methylphenyl isocyanate,99%2-FLUORO-5-METHYLPHENYL ISOCYANATE 99%2-Fluoro-5-methylphenyl isocyanate ,98%2-Fluoro-5-methylphenyl isocyanate, GC 99%Benzene, 1-fluoro-2-isocyanato-4-methyl- (9CI)

SCHEMBL58424SCHEMBL311523492-fluoro-5-methyl-phenylisocyanateGEO-01411SBB064755AKOS0091587261-isocyanato-2-fluoro-5-methyl benzenePS-10285

Database identifiers

CAS: 190774-50-6
PubChem CID: 2733377
DTXSID: DTXSID90369875
EC Number: 626-047-2

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 192 °C · 192 °C(lit.)
Density: 1.159 g/mL · 1.159 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.511(lit.)
Flash point: 185 °F · 185 °F
storage temp.: -20 °C · -20°C
form: liquid
color: Clear, colourless
Sensitive: Moisture Sensitive/Lachrymatory
InChI: 1S/C8H6FNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey: GLSUJZPVKMKUPJ-UHFFFAOYSA-N
SMILES: Cc1ccc(F)c(c1)N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 41 reports by companies from 4 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

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2206
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,T,C
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-36-37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)

Chemistry & industry

Applications

Uses2-Fluoro-5-methylphenyl isocyanate, also known as 1-fluoro-2-isocyanato-4-methylbenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.

General Description2-Fluoro-5-methylphenyl isocyanate, also known as 1-fluoro-2-isocyanato-4-methylbenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.