4-(Pyridin-3-yl)benzaldehyde
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Basic information
- CAS
127406-55-7- Standard SMILES
O=Cc1ccc(-c2cccnc2)cc1- InChIKey
NXZUVHZZIZHEOP-UHFFFAOYSA-N- Molecular formula
- C12H9NO
- Average molar mass
- 183.21 g/mol
- Monoisotopic mass
- 183.06841391
Names & identifiers
- Preferred name
- 4-(Pyridin-3-yl)benzaldehyde
- IUPAC
- 4-pyridin-3-ylbenzaldehyde
- English name
- 4-(Pyridin-3-yl)benzaldehyde
- Molecular formula
- C12H9NO
- Molecular weight
- 183.21
Names & synonyms
4-(Pyridin-3-yl)benzaldehyde127406-55-7DTXSID70395132RefChem:289409DTXCID30345991625-177-74-Pyridin-3-yl-benzaldehyde4-(3-Pyridyl)benzaldehyde4-(3-Pyridinyl)benzaldehydeBenzaldehyde, 4-(3-pyridinyl)-4-pyridin-3-ylbenzaldehydeMFCD01631910
Show more names
AKOS BAR-0413SALOR-INT L300101-1EA4-(2-Methoxypyridin-3-yl)benzal4-(Pyridin-3-yl)benzaldehyde97%
3-(4-Formylphenyl)pyridineAKOS004114060CS-W019958PS-3597EN300-7455844-pyrid-3-ylbenzaldehydeSCHEMBL6172orb3029564
Database identifiers
- CAS
127406-55-7- PubChem CID
- 3693046
- DTXSID
DTXSID70395132- EC Number
- 625-177-7
- Nikkaji
- J2.025.330D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 52 · 52-57 °C
- Boiling point
- 350.6 · 350.6±25.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.47 · 4.47±0.10(Predicted)
- color
- White to Yellow to Orange
- Sensitive
- Air Sensitive
- InChI
- 1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
- InChIKey
- NXZUVHZZIZHEOP-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)-c2cccnc2
- CAS DataBase Reference
- 127406 · 127406-55-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-22
- hazard_class
- IRRITANT
Related reactions
32 records
Compound notes
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