1,3-Benzenedimethanol supplier

Name
1,3-Benzenedimethanol
EINECS 210-934-2
CAS No. 626-18-6
Article Data41
CAS DataBase
Density 1.18 g/cm³
Solubility Soluble in water.
Melting Point 56-60 °C
Formula C₈H₁₀O₂
Boiling Point 282.6 °C at 760 mmHg
Molecular Weight 138.166
Flash Point 149.9 °C
Transport Information
Appearance white crystalline powder
Safety 9-7-23
Risk Codes 20/22
Molecular Structure
Hazard Symbols Xn
Synonyms m-Xylene-a,a'-diol (6CI,7CI,8CI);(3-Hydroxymethylphenyl)methanol;1,3-Bis(hydroxymethyl)benzene;1,3-Di(hydroxymethyl)benzene;1,3-Phenylenedimethanol;2,6-Bis(hydroxymethyl)benzene;Isophthalyl alcohol;m-(Hydroxymethyl)phenylmethanol;m-Benzenedimethanol;m-Bis(hydroxymethyl)benzene;m-Xylylene glycol;m-Xylylenediol;
PSA 40.46000
LogP 0.67120

1,3-Benzenedimethanol Specification

The IUPAC name of 1,3-Benzenedimethanol is [3-(hydroxymethyl)phenyl]methanol. With the CAS registry number 626-18-6 and EINECS 210-934-2, it is also named as m-Xylene-alpha,alpha'-diol. The product's categories are Benzhydrols, Benzyl & Special Alcohols; Benzene Derivates. It is white crystalline powder which should be sealed in the container and stored in the cool and dry place. Additionally, this chemical is harmful by inhalation and if swallowed, so people should not breathe vapour.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.15; (4)ACD/LogD (pH 7.4): -0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.76; (8)ACD/KOC (pH 7.4): 19.76; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 39.15 cm³; (15)Molar Volume: 117 cm³; (16)Surface Tension: 51.9 dyne/cm; (17)Enthalpy of Vaporization: 55.08 kJ/mol; (18)Vapour Pressure: 0.00157 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 138.06808; (21)MonoIsotopic Mass: 138.06808; (22)Topological Polar Surface Area: 40.5; (23)Heavy Atom Count: 10; (24)Complexity: 83.3.

Uses of 1,3-Benzenedimethanol: It can react with dichloro-dimethyl-silane to get 2,10-Disila-2,2,10,10-tetramethyl-1,3,9,11-tetraoxa-5,7,13,15-dibenzocyclohexadecane. This reaction needs solvents pyridine and toluene at temperature of 100 °C. The reaction time is 3 hours. The yield is 60.7%.

People can use the following data to convert to the molecule structure.
1. SMILES:OCc1cccc(c1)CO
2. InChI:InChI=1/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
3. InChIKey:YWMLORGQOFONNT-UHFFFAOYAD

Product Name

1,3-Benzenedimethanol

1,3-Benzenedimethanol Specification

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