2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene

HCID 13272147
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Basic information

CAS
80058-93-1
Standard SMILES
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S
InChIKey
ZZNJNNXQRSAGSP-UHFFFAOYSA-N
Molecular formula
C19H21NOS
Average molar mass
311.4 g/mol
Monoisotopic mass
311.13438547

Names & identifiers

Preferred name
2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene
IUPAC
2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene
English name
1,3-diisopropyl-2-isothiocyanato-5-phenoxybenzene
Molecular formula
C19H21NOS
Molecular weight
311.44

Names & synonyms

80058-93-12-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzeneRefChem:2623621,3-diisopropyl-2-isothiocyanato-5-phenoxybenzene4-phenoxy-2,6-diisopropylphenylisothiocyanateN-(2,6-diisopropyl-4-phenoxyphenyl)isothiocyanateDIPPISCHEMBL9368279ZZNJNNXQRSAGSP-UHFFFAOYSA-NDTXSID701199639MFCD205265522,6-Diisopropyl-4-phenoxy phenyl thiocyanate
Show more names
4-phenoxy-2，6-diisopropyl phenyl isothiocyanate
4-phenoxy-26-diisopropyl phenyl isothiocyanateH824672-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzeneBenzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy-

Database identifiers

CAS
80058-93-1
PubChem CID
13272147
DTXSID
DTXSID701199639

Properties

Computed structural properties

XLogP
7.1
Topological polar surface area
53.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
22

Physicochemical properties

Boiling point
411 · 411.0±45.0 °C(Predicted)
Density
1.04 · 1.04±0.1 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer, Under inert atmosphere
solubility
Dichloromethane; Ethyl Acetate; Methanol
form
Solid
color
Light Yellow

Safety & regulation

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Regulatory information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Safety data

tsca
TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy-: ACTIVE
Applications · 1 item

Uses2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene is a proposed intermediate in the synthesis of 6-Amino-1-(2,6-diisopropyl-4-phenoxyphenyl)-4-((2,6-diisopropyl-4-phenoxyphenyl)amino)-1,3,5-triazine-2(1H)-thione (A607450) is an impurity compound of Diafenthiuron (D310550), an insecticide.

Upstream & downstream products

Suppliers34 total

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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