4-Chloro-2-fluoro-5-isopropoxyphenyl isocyanate

HCID 13272924CAS 85113-29-7

Basic information

Standard SMILES
CC(C)Oc1cc(N=C=O)c(F)cc1Cl
InChIKey
PZPMUYOAILKKIF-UHFFFAOYSA-N
Molecular formula
C10H9ClFNO2
Average molar mass
229.63 g/mol
Monoisotopic mass
229.0305844

Names & identifiers

Preferred name
4-Chloro-2-fluoro-5-isopropoxyphenyl isocyanate
IUPAC
1-chloro-5-fluoro-4-isocyanato-2-propan-2-yloxybenzene

Names & synonyms

85113-29-74-chloro-2-fluoro-5-isopropoxyphenyl isocyanateSCHEMBL7021771DTXSID40533847PZPMUYOAILKKIF-UHFFFAOYSA-N4-chloro-2-fluoro-5-isopropyloxyphenylisocyanate4-chloro-2-fluoro-5-isopropoxy-phenyl isocyanate4- chloro-2- fluoro-5- isopropyloxyphenylisocyanate1-Chloro-5-fluoro-4-isocyanato-2-[(propan-2-yl)oxy]benzene

Database identifiers

CAS
85113-29-7
PubChem CID
13272924
DTXSID
DTXSID40533847

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
38.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
15

Related reactions

27 records

Linked notes

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