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Benzaldehyde,2-hydroxy-4-methyl- (698-27-1)

Identification
Name:Benzaldehyde,2-hydroxy-4-methyl-
Synonyms:2,4-Cresotaldehyde(6CI,7CI,8CI);2-Formyl-5-methylphenol;2-Hydroxy-4-methylbenzaldehyde;4-Methyl-2-hydroxybenzaldehyde;4-Methylsalicylaldehyde;m-Homosalicylaldehyde;
CAS:698-27-1
EINECS: 211-813-7
Molecular Formula: C8H8O2
Molecular Weight: 136.15
InChI: InChI=1/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
Molecular Structure: (C8H8O2) 2,4-Cresotaldehyde(6CI,7CI,8CI);2-Formyl-5-methylphenol;2-Hydroxy-4-methylbenzaldehyde;4-Methyl-2-hy...
Properties
Transport:PG3
Melting Point: 58-61 °C(lit.)
Density:1.175
Refractive index:1.601
Specification:

The 2-Hydroxy-4-methylbenzaldehyde with cas registry number of 698-27-1 belongs to following categories: Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Alphabetical Listings; Flavors and Fragrances; G-H. Both its systematic name and IUPAC name are the same which is called 2-hydroxy-4-methylbenzaldehyde. This chemical has the EINECS registry number which is called 211-813-7.

The physical properties about this chemical are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 21.91; (6)ACD/BCF (pH 7.4): 19.41; (7)ACD/KOC (pH 5.5): 316.99; (8)ACD/KOC (pH 7.4): 280.76; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.601 ; (13) Molar Refractivity: 39.71 cm3; (14)Molar Volume: 115.8 cm3; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.175 g/cm3; (17)Flash Point: 88 °C; (18)Enthalpy of Vaporization: 47.44 kJ/mol; (19)Boiling Point: 219.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0807 mmHg at 25°C.

Preparation of 2-Hydroxy-4-methylbenzaldehyde: it can be made by the reaction of 3-methyl-phenol and formaldehyde. 2-hydroxy-6-methyl-benzaldehyde is also produced. This reaction needs reagents MgCl2, Et3N and solvent acetonitrile under condition of heating. It will last 4 hours with 12% yield.

Uses of 2-Hydroxy-4-methylbenzaldehyde: it can react with 1-bromo-3,7-dimethyl-octane to produce 2-(3,7-dimethyl-octyloxy)-4-methyl-benzaldehyde by using reagents KOH, K2CO3, KI and solvent 1,2-dimethoxy-ethane for 1 day. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical belongs to TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. You'd better wear suitable protective clothing for it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc(cc1O)C;
(2)InChI: InChI=1/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3;
(3)InChIKey: JODRRPJMQDFCBJ-UHFFFAOYAN

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