CAS 7468-67-9 2-Cyanobenzaldehyde (HCID 101209)

Names & identifiers

Preferred name: 2-Cyanobenzaldehyde
IUPAC: 2-formylbenzonitrile
English name: 2-Cyanobenzaldehyde
Molecular formula: C8H5NO
Molecular weight: 131.13

Names & synonyms

2-CyanobenzaldehydeRefChem:470719628-601-97468-67-92-Formylbenzonitrileo-CyanobenzaldehydeBenzonitrile, 2-formyl-MFCD00017503cyanobenzaldehyde2-formylbenzenecarbonitrile2-cyano-benzaldehyde2-formyl-benzonitrile

Show more names

2-CyanobenzaL2-Cyanobenaldehydeo-formylbenzonitrilePhthalaldehydonitrileAlogliptin Impurity 732-Cyanobenzaldehyde >2-Cyanobenzaldehyde,98%

NSC 4001312-Formylbenzonitrile #2-Cyanobenzaldehyde, 98%SCHEMBL98562SCHEMBL98563ORTHO-CYANOBENZALDEHYDEAlogliptin Related Compound 81CHEMBL4469993

Database identifiers

CAS: 7468-67-9
PubChem CID: 101209
DTXSID: DTXSID80225653
ChEMBL: CHEMBL4469993
EC Number: 628-601-9
Nikkaji: J14.739G

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 103 · 103-105 °C (lit.)
Boiling point: 284.9 · 284.9±23.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO (Slightly, Sonicated), Chloroform (Slightly)
form: Powder, Crystals and/or Chunks
color: White to orange to beige
Sensitive: Air Sensitive
InChI: 1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H
InChIKey: QVTPWONEVZJCCS-UHFFFAOYSA-N
SMILES: O=Cc1ccccc1C#N
CAS DataBase Reference: 7468 · 7468-67-9(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Cyanobenzaldehyde(7468-67-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36/37/39-36
RIDADR: 3439 · UN 3439 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29124990 · 29124990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29124990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesThis compound can act as a crosslinker to protein kinase, which is responsible for thousands of phosphorylation events in the phosphoproteome.

Uses2-Cyanobenzaldehyde may be used:in the base-catalyzed one-pot synthesis of 3-substituted isoindolinonesin the synthesis of 3-oxo-2,3-dihydro-1H-isoindoles, via Baylis-Hillman reactionin the synthesis of 3-(N-substituted amino)-1-isoindolenones

General DescriptionAldol addition of enolizable 1,3-dicarbonyl compounds to 2-cyanobenzaldehyde in the presence of a tertiary amine has been reported. Biotransformation of 2-cyanobenzaldehyde by Euglena gracilis Z cultured photohetero-trophically has been reported.