CAS 932-90-1 (Z)-Benzaldehyde oxime (HCID 12143)

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Basic information

CAS: 932-90-1
Standard SMILES: ON=Cc1ccccc1
InChIKey: VTWKXBJHBHYJBI-UHFFFAOYSA-N
Molecular formula: C7H7NO
Average molar mass: 121.14 g/mol
Monoisotopic mass: 121.05276384

Names & identifiers

Preferred name: (Z)-Benzaldehyde oxime
IUPAC: N-benzylidenehydroxylamine
English name: Benzaldoxime
Molecular formula: C7H7NO
Molecular weight: 121.14

Names & synonyms

(Z)-Benzaldehyde oxime622-32-2phenylnitronephenylmethanone oxime(Z);-Benzaldehyde oximeSCHEMBL220641SCHEMBL244539SCHEMBL354449SCHEMBL354450SCHEMBL695653SCHEMBL696330SCHEMBL1017490

Show more names

BENZALDEHYDE OXIMEBenzoximeAKOS 91587BenzaloximeBENZALDOXIMEBenzyldoximea-Benzyl monoximeANTI-BENZALDOXIMEBenzaldoxime, 98%ALPHA-BENZALDOXIME

SCHEMBL6351767SCHEMBL7480935VTWKXBJHBHYJBI-UHFFFAOYSA-NAB02488SY101006

Database identifiers

CAS: 932-90-1
PubChem CID: 12143
DTXSID: DTXSID6061313

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 32.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 95.1

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 30 · 30-33 °C
Boiling point: 118 · 118-120°C 10mm
Density: 1 · 1,11 g/cm3
refractive index: 1.59 · 1.59-1.592
Flash point: 108 °C · 108°C
storage temp.: 30 °C · Store below +30°C.
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
pka: 10.8 · 10.80±0.70(Predicted)
form: low melting solid
color: Colourless to light yellow
Water Solubility: Slightly soluble in water. Soluble in ethanol and ether.
BRN: 774138 · 774138
Dielectric constant: 3.8 · 3.8(20℃)

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29280090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

UsesOximes are used as a peel-preventing additive in paints and lacquers. It acts as an antioxidant against oxidative drying materials which forms sticky skin with air oxygen. Oximes are used as chemical building block for the synthesis of agrochemicals and pharmaceuticals. In medicine application, Oxime structure is effective in cholinesterase reactivators to treat the poisoning by organophosphates. Oxime is used as a ligand in transition-metal complex catalyst chemistry. Oxime acts as an antioxidant, radical scavenger which find applications in textile, plastic, paint, detergent, and rubber industry.

UsesBenzaldoxime is an intermediate used to prepare Δ2-Isoxazoline derivatives as DNA methyltransferase 1 inhibitors. It is also used in the synthesis of potent 1,2,4-Oxadiazole EthR inhibitors.