CAS 28446-68-6 3-(4-Methoxyphenyl)prop-2-enenitrile (HCID 34240)

Names & identifiers

Preferred name: 3-(4-Methoxyphenyl)prop-2-enenitrile
IUPAC: 3-(4-methoxyphenyl)prop-2-enenitrile
English name: 4-Methoxycinnamonitrile
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

3-(4-methoxyphenyl)prop-2-enenitrileTimTec1_001654SCHEMBL442275SCHEMBL6247325SCHEMBL62473313-(p-methoxyphenyl)acrylonitrileCNBCNHHPIBKYBO-UHFFFAOYSA-NAKOS017269572M10334-Methoxyciamonitrilep-methoxy-cinnamonitrilp-Methoxycinnamonitrile

Show more names

4-MethoxycinnamonitrileCinnamonitrile, p-methoxy-4-Methoxycinnamonitrile-98%4-Methoxycinnamonitrile 4-Methoxybenzeneacrylonitrile(Z+E)-4-methoxycinnamonitrile3-(4-Hydroxyphenyl)acrylonitrile

Database identifiers

CAS: 28446-68-6
PubChem CID: 34240

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 50 · 50-55°C
Boiling point: 127 · 127-140 °C1 mm Hg(lit.)
Density: 1.096 g/mL · 1.096 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.6131(lit.)
Flash point: 230 °F · >230 °F
BRN: 2206963 · 2206963
InChI: 1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3/b3-2+
InChIKey: CNBCNHHPIBKYBO-NSCUHMNNSA-N
SMILES: COc1ccc(\C=C\C#N)cc1
CAS DataBase Reference: 28446 · 28446-68-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 BLJ6LJ4 · ET8BLJ6LJ4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302+H312+H332-H302
Precautionary statements: 280 a-P301+P312a-P305+P351+P338-P321-P332+P313-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 · P280a-P301+P312a-P305+P351+P338-P321-P332+P313-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
RTECS: 1459320 · GE1459320
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: GE1459320
ridadr: 3276
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H315-H319-H302+H312+H332-H302
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P280a-P301+P312a-P305+P351+P338-P321-P332+P313-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications

Uses4-Methoxycinnamonitrile shows potent nematicidal activity toward adult Bursaphelenchus xylophilus. Surface-enhanced Raman scattering of cis- and trans-4-methoxycinnamonitrile has been studied in aqueous silver sols.