Basic information
- Name:
1,3-Benzenedimethanol
- CAS No.:
626-18-6
- Molecular Structure:
- Formula:
- C8H10O2
- Molecular Weight:
- 138.16
- 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;
- EINECS:
- 210-934-2
- Density:
- 1.18 g/cm3
- Melting Point:
- 56-60 °C
- Boiling Point:
- 282.6 °C at 760 mmHg
- Flash Point:
- 149.9 °C
- Appearance:
- white crystalline powder
- Hazard Symbols:
Xn- Risk Codes:
- 20/22
- Safety Description:
- 9-7-23 Details
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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%.
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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
