1-Fluoro-4-(2-isocyanatoethyl)benzene

HCID 5204802

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Basic information

CAS: 65535-53-7
Standard SMILES: O=C=NCCc1ccc(F)cc1
InChIKey: FDCHHLBMDMJXGM-UHFFFAOYSA-N
Molecular formula: C9H8FNO
Average molar mass: 165.16 g/mol
Monoisotopic mass: 165.0589921

Names & identifiers

Preferred name: 1-Fluoro-4-(2-isocyanatoethyl)benzene
IUPAC: 1-fluoro-4-(2-isocyanatoethyl)benzene
English name: 4-Fluorophenethyl isocyanate 97
Molecular formula: C9H8FNO
Molecular weight: 165.16

Names & synonyms

1-fluoro-4-(2-isocyanatoethyl)benzeneRefChem:432820626-506-74-Fluorophenethyl isocyanate65535-53-7SCHEMBL895269DTXSID50409786FDCHHLBMDMJXGM-UHFFFAOYSA-N4-Fluorophenethyl isocyanate, 97%GEO-03221AKOS010078908AS-87702

Show more names

4-Fluorophenethyl isocyanate 974-Fluorophenethyl isocyanate 97%2-(4-Fluorophenyl)ethyl isocyanate1-(2-isocyanatoethyl)-4-fluorobenzeneBenzene, 1-fluoro-4-(2-isocyanatoethyl)-

EN300-77108A12731F828609

Database identifiers

CAS: 65535-53-7
PubChem CID: 5204802
DTXSID: DTXSID50409786
EC Number: 626-506-7

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Boiling point: 232 · 232-233 °C (lit.)
Density: 1.1342 g/mL · 1.1342 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5011(lit.)
Flash point: 226 °F · 226 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C9H8FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChIKey: FDCHHLBMDMJXGM-UHFFFAOYSA-N
SMILES: Fc1ccc(CCN=C=O)cc1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H332-H334-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P342+P311
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 23 · 23-26-36
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
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]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, 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: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H302-H312-H315-H319-H332-H334-H335
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)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338-P342+P311