InChI=1/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

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Inherent Properties, Identifiers and References

ChemSpider ID:	21106019
Empirical Formula:	C₇H₅ClO
Molecular Weight:	140.567
Nominal Mass:	140 Da
Average Mass:	140.567 Da
Monoisotopic Mass:	140.002892 Da

Systematic Name:

4-chlorobenzaldehyde

SMILES:

O=Cc1ccc(Cl)cc1

InChI:

InChI=1/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

InChIKey:

AVPYQKSLYISFPO-UHFFFAOYAQ

Std. InChI:

InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

Std. InChIKey:

AVPYQKSLYISFPO-UHFFFAOYSA-N

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Martin Walker. Some Highlights in Synthetic Organic Methodology (March 2009), ChemSpider Journal of Chemistry April 2009

This report provides a selection from the organic methodology literature, taken from articles published in 2009.

Datta Gopal K.. High stereoselectivity in chelation-controlled intermolecular Heck reactions with aryl chlorides, vinyl chlorides and vinyl triflates, Organic & Biomolecular Chemistry, 2008

[DOI: 10.1039/b719131f]

User Data

experimental physchem properties

Melting Point: 45-47

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 46 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 213-214

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 214 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 87(188F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 88 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Appearance: colourless to light yellow crystalline powder

Visual appearance of the given substance.

Stability: Stable, but air and light-sensitive. Incompatible with strong bases,strong reducing agents, strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 1575 mg kg-1, ORL-MUS LD50 1400 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

4-Chlorbenzaldehyd

4-Chlorobenzaldehyde

4-Chlorobenzaldéhyde

benzaldehyde, 4-chloro-

104-88-1 [RN]

203-247-4 [EINECS/ELINCS]

286013-17-0 [RN]

4-chlorobenzoic aldehyde

C052044

PCAD

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	2.21	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.21	ACD/LogD (pH 7.4):	2.21
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.585	Molar Refractivity:	37.9 cm³
Molar Volume:	113 cm³	Polarizability:	15.02 10^-24cm³
Surface Tension:	42.2 dyne/cm	Density:	1.243 g/cm³
Flash Point:	87.8 °C	Enthalpy of Vaporization:	45 kJ/mol
Boiling Point:	213.7 °C at 760 mmHg	Vapour Pressure:	0.162 mmHg at 25°C

MeSH

Spectra