3,6-Dimethoxyphthalonitrile

HCID 358358
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Basic information

CAS
40904-87-8
Standard SMILES
COc1ccc(OC)c(C#N)c1C#N
InChIKey
RBECBXIJJTWGFS-UHFFFAOYSA-N
Molecular formula
C10H8N2O2
Average molar mass
188.18 g/mol
Monoisotopic mass
188.0585775

Names & identifiers

Preferred name
3,6-Dimethoxyphthalonitrile
IUPAC
3,6-dimethoxybenzene-1,2-dicarbonitrile
English name
3,6-dimethoxyphthalonitrile
Molecular formula
C10H8N2O2
Molecular weight
188.18

Names & synonyms

3,6-dimethoxyphthalonitrile40904-87-83,6-dimethoxybenzene-1,2-dicarbonitrile1,2-Benzenedicarbonitrile, 3,6-dimethoxy-MFCD0588165436-DimethoxyphthalonitrileSCHEMBL7064467SCHEMBL31124656DTXSID30326846RBECBXIJJTWGFS-UHFFFAOYSA-N1,4-Dimethoxy-2,3-dicyanobenzene3,6-dimethoxyphthalonitrileWS203678
Show more names
3,6-dimethoxyphthalonitrile（WS203678）
AKOS032961189AS-65069SY335579CS-0317864W17605AK-087/42718277F722188

Database identifiers

CAS
40904-87-8
PubChem CID
358358
DTXSID
DTXSID30326846
Nikkaji
J2.612.140J

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
66 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
275 °C · 275 °C
Boiling point
388.8 · 388.8±42.0 °C(Predicted)
Density
1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.
Store at room temperature
Appearance
Off-white to light yellow Solid
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers16 total

上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
成都海品信医药科技有限公司85114309 18982182443 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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