CAS No.118350-17-7,3-(4-METHOXYPHENYL)BENZALDEHYDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	118350-17-7
Name:	3-(4-METHOXYPHENYL)BENZALDEHYDE
Article Data:	23

Formula:	C₁₄H₁₂O₂
Molecular Weight:	212.248
Synonyms:	3-(4-Methoxyphenyl)benzaldehyde;
Density:	1.114 g/cm³
Melting Point:	50-53 °C
Boiling Point:	368 °C at 760 mmHg
Flash Point:	171.2 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	26.30000
LogP:	3.17470

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Specification

The [1,1'-Biphenyl]-3-carboxaldehyde,4'-methoxy-, with its CAS registry number 118350-17-7, has the IUPAC name of 3-(4-methoxyphenyl)benzaldehyde. With its molecular foumula of C₁₄H₁₂O₂, it has the formula weight of 212.24. When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes.

The characteristics of [1,1'-Biphenyl]-3-carboxaldehyde,4'-methoxy- are as follows: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 265.75; (6)ACD/BCF (pH 7.4): 265.75; (7)ACD/KOC (pH 5.5): 1892.54; (8)ACD/KOC (pH 7.4): 1892.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 64.27 cm³; (15)Molar Volume: 190.3 cm³; (16)Polarizability: 25.48×10^-24cm³; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.114 g/cm³; (19)Flash Point: 171.2 °C; (20)Enthalpy of Vaporization: 61.46 kJ/mol; (21)Boiling Point: 368 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-05 mmHg at 25°C; (23)Exact Mass: 212.08373; (24)MonoIsotopic Mass: 212.08373; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 16; (27)Complexity: 219; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Ring Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=Cc2cccc(c1ccc(OC)cc1)c2
(2)InChI:InChI=1/C14H12O2/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
(3)InChIKey:MMXLQHMKFDEKHM-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C14H12O2/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
(5)Std. InChIKey:MMXLQHMKFDEKHM-UHFFFAOYSA-N