3,5-Dimethoxyphenylacetonitrile

HCID 139445CAS 13388-75-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(CC#N)cc(OC)c1
InChIKey
UUNRWZQWCNTSCV-UHFFFAOYSA-N
Molecular formula
C10H11NO2
Average molar mass
177.2 g/mol
Monoisotopic mass
177.07897859

Names & identifiers

Preferred name
3,5-Dimethoxyphenylacetonitrile
IUPAC
2-(3,5-dimethoxyphenyl)acetonitrile
English name
3,5-DIMETHOXYPHENYLACETONITRILE
Molecular formula
C10H11NO2
Molecular weight
177.2

Names & synonyms

3,5-Dimethoxyphenylacetonitrile13388-75-5NSC 245126DTXSID50158409RefChem:91574DTXCID5080900624-525-52-(3,5-dimethoxyphenyl)acetonitrile(3,5-Dimethoxyphenyl)acetonitrileBenzeneacetonitrile, 3,5-dimethoxy-MFCD000163953,5-DIMETHOXYBENZYL CYANIDE
Show more names
HOMOVERATONITRILETIMTEC-BB SBB005899Benzeneacetonitrile,3,5-dimethoxy-(3,5-DiMethoxyphenyl)acetonitrile 97%3,5-Dimethoxyphenylacetonitrile, 98+%
2-(3,5-dimethoxyphenyl)-acetonitrileAC-301503,5-Dimethoxy-benzeneacetonitrile2-(3,5-dimethoxyphenyl)ethanenitrile3,5-Dimethoxy-benzeneacetonitrile; 3,5-Dimethoxybenzyl Cyanide; NSC 245126NSC2451265-dimethoxyphenylacetonitrileSCHEMBL1046247

Database identifiers

CAS
13388-75-5
PubChem CID
139445
DTXSID
DTXSID50158409
EC Number
624-525-5
Nikkaji
J1.521.570D

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
42.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
54 · 54-57 °C(lit.)
Boiling point
316.7 · 316.7±27.0 °C(Predicted)
Density
1.082 · 1.082±0.06 g/cm3(Predicted)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature
solubility
soluble in Dichloromethane, Ethyl Acetate

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
ridadr
3439
hs_code
29269090
risk_code
22
Signal word
Warning

Chemistry & industry

Applications

Uses(3,5-Dimethoxyphenyl)acetonitrile (cas# 13388-75-5) is a compound useful in organic synthesis.

Upstream & downstream products

Suppliers50 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
安徽合诺生物科技有限公司0555-2761852

Related reactions

4 records
New reaction record

Linked notes

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