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3,4-Dihydroxybenzonitrile structure
3,4-Dihydroxybenzonitrile structure

3,4-Dihydroxybenzonitrile

Iupac Name:3,4-dihydroxybenzonitrile
CAS No.:17345-61-8
Molecular Weight:135.122
1. Names and Identifiers
1.1 Name
3,4-Dihydroxybenzonitrile
1.2 Synonyms

3,4-DIHYDROXYBENZONITRILE 4-CYANO-1,2-DIHYDROXYBENZENE 4-Cyanobenzene-1,2-diol 4-Cyanocatechol 4-Cyanopyrocatechol AKOS B004053 BENZONITRILE, 3,4-DIHYDROXY- Protocatachuonitrile Protocatechunitrile PROTOCATECHUONITRILE TIMTEC-BB SBB008582

1.3 CAS No.
17345-61-8
1.4 CID
87065
1.5 EINECS(EC#)
241-367-9
1.6 Molecular Formula
C7H5NO2 (isomer)
1.7 Inchi
InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H
1.8 InChkey
NUWHYWYSMAPBHK-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1C#N)O)O
1.10 Isomers Smiles
C1=CC(=C(C=C1C#N)O)O
2. Properties
3.1 Density
1.42
3.1 Melting point
154-156℃
3.1 Boiling point
334.8 °C at 760 mmHg
3.1 Refractive index
1.647
3.1 Flash Point
156.3 °C
3.1 Vapour pressure
6.43E-05mmHg at 25°C
3.1 Precise Quality
135.03200
3.1 PSA
64.25000
3.1 logP
0.96948
3.1 Appearance
white or white like crystalline powder
3.2 Chemical Properties
Off-white powder 3,4-DihydroxybenzonitrileSupplier
3.3 pKa
7.67±0.18(Predicted)
3.4 Water Solubility
insoluble
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
Xn
5.1 Risk Statements
R20/21/22;R36/37/38
5.1 Safety Statements
S22;S26;S36/37/39
5.1 Packing Group
III
5.1 Hazard Class
6.1
5.1 RIDADR
UN3439
5.1 WGK Germany
3
5.1 Specification

The 3,4-Dihydroxybenzonitrile?with cas registry number of 17345-61-8?has the?appearance of off-white powder. It belongs to several categories including Aromatic Nitriles; Nitrile; Nitriles; API intermediates with EINECS registry number of 241-367-9.?Both its systematic name and IUPAC name are the same which is called 3,4-dihydroxybenzonitrile.

The physical properties about this chemical are:?(1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 13.15; (6)ACD/BCF (pH 7.4): 8.13; (7)ACD/KOC (pH 5.5): 219.56; (8)ACD/KOC (pH 7.4): 135.68; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.647; (13)Molar Refractivity: 34.37 cm3; (14)Molar Volume: 94.5 cm3; (15)Surface Tension: 80.8 dyne/cm ; (16)Density: 1.42 g/cm3; (17)Flash Point: 156.3 °C; (18)Enthalpy of Vaporization: 60.07 kJ/mol; (19)Boiling Point: 334.8 °C at 760 mmHg; (20)Vapour Pressure: 6.43E-05 mmHg at 25°C.

Preparation of?3,4-Dihydroxybenzonitrile: this chemical can be made by?3,4-dihydroxy-benzaldehyde-oxime. The reaction occurs for 5 hours?at?temperature of 125 ℃with 40% yield.

Uses of?3,4-Dihydroxybenzonitrile: this chemical can react with?ethanol to give?3,4-Dihydroxybenzimidsaeureethylesterhydrochlorid?by using reagent 10 mol / l HCl in EtOH at temperature 4 ℃. The reaction needs 15 days with?46% yield.

When you are using this chemical, please be cautious about it as the following:
This chemcial is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Therefore wear suitable protective clothing, gloves and eye/face protection during using it. And do not breathe dust. 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: N#Cc1cc(O)c(O)cc1;
(2)InChI: InChI=1/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H;
(3)InChIKey: NUWHYWYSMAPBHK-UHFFFAOYAE

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 BRN
2082204
8.1 Chemical Properties
Off-white powder
9. Computational chemical data
  • Molecular Weight:135.122g/mol
  • Molecular Formula:C7H5NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:135.032028402
  • Monoisotopic Mass:135.032028402
  • Complexity:160
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:64.2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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