1-Fluoro-4-(isocyanatomethyl)benzene

HCID 2733376CAS 132740-43-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C=NCc1ccc(F)cc1
InChIKey
HHSIWJYERNCLKQ-UHFFFAOYSA-N
Molecular formula
C8H6FNO
Average molar mass
151.14 g/mol
Monoisotopic mass
151.04334203

Names & identifiers

Preferred name
1-Fluoro-4-(isocyanatomethyl)benzene
IUPAC
1-fluoro-4-(isocyanatomethyl)benzene
English name
4-Fluorobenzyl isocyanate
Molecular formula
C8H6FNO
Molecular weight
151.14

Names & synonyms

1-fluoro-4-(isocyanatomethyl)benzeneRefChem:432822628-155-54-Fluorobenzyl isocyanate132740-43-34-FLUOROBENZylisoCYANATEBenzene, 1-fluoro-4-(isocyanatomethyl)-MFCD00673062(4-fluorophenyl)methanisocyanateZINC025681244-fluorobezylisocyanatep-fluorobenzyl isocyanate
Show more names
4-Fluorobenzyl isocyanate,98%4-FLUOROBENZYL ISOCYANATE 98%4-Fluorobenzyl isocyanate, GC 98%Fluoro-4-(isocyanatomethyl)benzene
SCHEMBL5029(4-Fluoro)benzyl isocyanate4-fluorophenylmethyl isocyanate487309_ALDRICH4-Fluorobenzyl isocyanate, 98%DTXSID30369874(4-Fluorophenyl)methyl isocyanateHHSIWJYERNCLKQ-UHFFFAOYSA-N

Database identifiers

CAS
132740-43-3
PubChem CID
2733376
DTXSID
DTXSID30369874
EC Number
628-155-5

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
29.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Boiling point
211 °C · 211 °C(lit.)
Density
1.186 g/mL · 1.186 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.505(lit.)
Flash point
199 °F · 199 °F
storage temp.
-20 °C · -20°C
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 2206 6.1/PG 3
hs_code
29291090
risk_code
20/21/22-36/37/38
Signal word
Danger

Chemistry & industry

Applications · 2 items

Uses4-Fluorobenzyl isocyanate may be used as a reagent in the synthesis of 3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide and (S)-2-(4-fluorobenzyl)-7-hydroxy-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione.

General Description4-Fluorobenzyl isocyanate, also known as 1-fluoro-4-(isocyanatomethyl)benzene, is an organic building block containing an isocyanate group.

Upstream & downstream products

Suppliers36 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Related reactions

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Linked notes

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