Phenylacetaldehyde - CAS 122-78-1

Technical Data

IUPAC Name:	2-phenylacetaldehyde
Description:	Phenylacetaldehyde (CAS# 122-78-1) is a building block used in the synthesis of more complex chemicals, such as Resmethrin (R144685). It is also used as a flavoring agent and fragrance ingredient.
Molecular Weight:	120.15
Molecular Formula:	C8H8O
Canonical SMILES:	C1=CC=C(C=C1)CC=O
InChI:	InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI Key:	DTUQWGWMVIHBKE-UHFFFAOYSA-N
Boiling Point:	193 °C
Melting Point:	-10°C
Flash Point:	68°C
Purity:	≥ 90 %
Density:	1.029 g/cm³
Solubility:	water, 3026 mg/L @ 25 °C (est)
Appearance:	Colorless to faint yellow liquid
Storage:	2-8°C
MDL:	MFCD00006993
LogP:	1.42800
Refractive Index:	1.525-1.532
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
Vapor Pressure:	0.39 [mmHg]

GHS Hazard Statement:	H302 (99.83%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P272, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P333+P313, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
26795242	20160401	SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study	Toxicology in vitro : an international journal published in association with BIBRA
22998013	20121024	Impact of different distribution scenarios and recommended storage conditions on flavor related quality attributes in ripening fresh tomatoes	Journal of agricultural and food chemistry
22818888	20121015	Functional characterization of SlscADH1, a fruit-ripening-associated short-chain alcohol dehydrogenase of tomato	Journal of plant physiology
21899491	20121001	QSARs on human carbonic anhydrase VA and VB inhibitors of some new not yet synthesized, substituted aromatic/heterocyclic sulphonamides as anti-obesity agent	Journal of enzyme inhibition and medicinal chemistry
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Complexity:	82.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.057514874
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.057514874
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8