o-Tolualdehyde - CAS 529-20-4

Technical Data

IUPAC Name:	2-methylbenzaldehyde
Description:	o-Tolualdehyde (CAS# 529-20-4) is a simple aromatic aldehyde that has many industrial applications, and can also be used as a building block in different chemical synthesis.
Molecular Weight:	120.15
Molecular Formula:	C8H8O
Canonical SMILES:	CC1=CC=CC=C1C=O
InChI:	InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChI Key:	BTFQKIATRPGRBS-UHFFFAOYSA-N
Boiling Point:	199-200 °C
Melting Point:	-35 °C
Flash Point:	67°C
Purity:	Practical
Density:	1.039 g/cm³
Solubility:	water, 1178 mg/L @ 25 °C (est)
Appearance:	Clear liquid.
Storage:	Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00003338
LogP:	1.80750
Refractive Index:	1.546-1.458
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	1 mmHg at 140 °F ; 8.0 mmHg at 163 °F; 26.0 mmHg at 207 °F

GHS Hazard Statement:	H302 (63.64%): Harmful if swallowed [Warning Acute toxicity, oral]; H314 (33.77%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315 (62.34%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (83.12%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (44.16%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (66.23%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113461510-A	Aromatic acid compound and preparation method thereof	20210804
CN-113307733-A	Production method of o-methylbenzoic acid or m-methylbenzoic acid	20210708
CN-113318471-A	Method and system for treating xylene oxidation reaction liquid	20210708
CN-113501754-A	Method for treating o-xylene or m-xylene oxidation reaction liquid	20210708
CN-113372238-A	Imine compound and its synthesis method and use	20210630

PMID	Publication Date	Title	Journal
21777291	20120201	Long-term performance of passive materials for removal of ozone from indoor air	Indoor air
22007606	20111115	The atmospheric photolysis of o-tolualdehyde	Environmental science & technology
22059047	20110901	Benzyl (E)-3-(2-methyl-benzyl-idene)dithio-carbazate	Acta crystallographica. Section E, Structure reports online
22091130	20110801	(Acetoxy)(2-methylphenyl)methyl acetate	Acta crystallographica. Section E, Structure reports online
21754771	20110601	1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octa-hydro-naphthalen-2-yl)-3-(4-methyl-phen-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online

Complexity:	98.7
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:	1
Topological Polar Surface Area:	17.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1