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CAS No.: | 873-62-1 |
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Name: | 3-Cyanophenol |
Article Data: | 110 |
Molecular Structure: | |
Formula: | C7H5NO |
Molecular Weight: | 119.123 |
Synonyms: | Benzonitrile,m-hydroxy- (6CI,7CI,8CI);3-Hydroxybenzonitrile;NSC 60108;m-Cyanophenol; |
EINECS: | 212-845-4 |
Density: | 1.22 g/cm3 |
Melting Point: | 78-81 °C(lit.) |
Boiling Point: | 254.3 °C at 760 mmHg |
Flash Point: | 107.6 °C |
Solubility: | Slightly soluble in water. |
Appearance: | almost white to light brown crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38-20/21/22 |
Safety: | 26-36-45 |
Transport Information: | UN 3276 |
PSA: | 44.02000 |
LogP: | 1.26388 |
The IUPAC name of Benzonitrile,3-hydroxy- is 3-hydroxybenzonitrile. With the CAS registry number 873-62-1, it is also named as 3-Cyanophenol. The product's category is Aromatic Nitriles. It is almost white to light brown crystalline powder which is stable under temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 10.82; (7)ACD/KOC (pH 5.5): 200.19; (8)ACD/KOC (pH 7.4): 187.87; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 32.84 cm3; (14)Molar Volume: 97.2 cm3; (15)Polarizability: 13.02×10-24 cm3; (16)Surface Tension: 57.8 dyne/cm; (17)Enthalpy of Vaporization: 51.17 kJ/mol; (18)Vapour Pressure: 0.0108 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 119.037114; (21)MonoIsotopic Mass: 119.037114; (22)Topological Polar Surface Area: 44; (23)Heavy Atom Count: 9; (24)Complexity: 135.
Preparation of Benzonitrile,3-hydroxy-: It can be obtained by 2-chloro-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile. This reaction needs reagent t-BuOK and solvent diethyl ether at ambient temperature. The reaction time is 18 hours. The yield is 62%.
Uses of Benzonitrile,3-hydroxy-: It can react with 2-chloro-benzoic acid to get 2-(3-cyano-phenoxy)-benzoic acid. This reaction needs reagents K2CO3, CuI, copper bronze at temperature of 200 °C. The reaction time is 3 hours. The yield is 37%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1cc(O)ccc1
2. InChI:InChI=1/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
3. InChIKey:SGHBRHKBCLLVCI-UHFFFAOYAD