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| CAS No.: | 626-17-5 |
|---|---|
| Name: | 1,3-Dicyanobenzene |
| Article Data: | 138 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H4N2 |
| Molecular Weight: | 128.133 |
| Synonyms: | Isophthalonitrile(8CI);1,3-Benzodinitrile;1,3-Bis(cyano)benzene;3-Cyanobenzonitrile;Meta-dicyanobenzene;NSC 87880;m-Benzenedinitrile;m-Cyanobenzonitrile;m-Dicyanobenzene;1,3-Benzenedicarbonitrile; |
| EINECS: | 210-933-7 |
| Density: | 1.16 g/cm3 |
| Melting Point: | 163-165 °C(lit.) |
| Boiling Point: | 239 °C at 760 mmHg |
| Flash Point: | 106.4 °C |
| Solubility: | 0.7 g/L (20 °C) in water |
| Appearance: | off-white to light brown solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-20/22 |
| Safety: | 22-24/25 |
| Transport Information: | UN 2811 |
| PSA: | 47.58000 |
| LogP: | 1.42996 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1,3-dimethanol benzene With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tert-butylhypochlorite In dichloromethane at 20℃; for 0.5h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
- 24964-64-5
3-Cyanobenzaldehyde
- 626-17-5
benzene-1,3-dicarbonitrile
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate; N,N-dimethyl-formamide at 100℃; | 98% |
| With hydroxylamine hydrochloride; zinc(II) oxide for 0.0166667h; Microwave irradiation; neat (no solvent); | 91% |
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride 2: 19 percent Chromat. / 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / acetonitrile / 0.5 h / Photolysis View Scheme |
- 108-38-3
m-xylene
A
- 626-17-5
benzene-1,3-dicarbonitrile
B
- 3441-01-8
3-cyanobenzamide
C
- 620-22-4
3-Methylbenzonitrile
| Conditions | Yield |
|---|---|
| With ammonia; oxygen; B0.5CrK0.02Mo0086Na0009P0.007V at 350 - 420℃; under 1500.15 Torr; Gas phase; Heating / reflux; | A 98% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride at 100℃; for 0.5h; | 97% |
| With hydroxylamine hydrochloride; pyrographite; methanesulfonyl chloride at 100℃; for 1h; | 94% |
| With hydroxylamine hydrochloride; 2,4,6-triphenylpyrylium tetrafluoroborate In acetonitrile at 40℃; under 750.075 Torr; for 24h; Molecular sieve; Irradiation; Inert atmosphere; | 78% |
- 4612-28-6
1,3-phenylenediboronic acid
A
- 626-17-5
benzene-1,3-dicarbonitrile
B
- 16937-03-4
4-nitro-N-(4-chlorophenyl)benzenesulfonamide
| Conditions | Yield |
|---|---|
| With Fe3O4/SiO2/(3-chloropropyl)trimethoxysilane/2,2′-(4,4′-(propane-1,3-diyl)bis(piperazine-4,1-diyl))- diethanamine/Pd In acetonitrile for 14h; Catalytic behavior; Reflux; | A 95% B n/a |
| Conditions | Yield |
|---|---|
| With aluminum oxide; aminosulfonic acid; urea for 0.116667h; Irradiation; | 93% |
| With ammonia at 310 - 400℃; | |
| With diammonium phosphate at 370℃; | |
| Multi-step reaction with 2 steps 1: ammonium / 0.5 h / Heating 2: phosphorus pentoxide / 1 h / 15 - 37.5 Torr / Heating View Scheme |
- 4612-28-6
1,3-phenylenediboronic acid
A
- 626-17-5
benzene-1,3-dicarbonitrile
B
- 6295-97-2
4-bromo-benzenesulfonic acid-(4-chloro-anilide)
| Conditions | Yield |
|---|---|
| With Fe3O4/SiO2/(3-chloropropyl)trimethoxysilane/2,2′-(4,4′-(propane-1,3-diyl)bis(piperazine-4,1-diyl))- diethanamine/Pd In acetonitrile for 15h; Catalytic behavior; Reflux; | A 93% B n/a |
| Conditions | Yield |
|---|---|
| With nickel(II) sulphate; sodium hydroxide; dipotassium peroxodisulfate In dichloromethane for 24h; Ambient temperature; | 92% |
| With Dess-Martin periodane In dichloromethane at 25℃; for 0.25h; | 90% |
| With ammonium hydroxide; iodine at 60℃; for 2h; | 90% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; sodium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In N,N-dimethyl acetamide at 120℃; for 1h; | 92% |
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 12h; Inert atmosphere; Schlenk technique; | 92% |
| With palladium diacetate; sodium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In N,N-dimethyl acetamide at 120℃; for 5h; | 89% |
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 5 mg/m3
Specification
1. Introduction of 1,3-Dicyanobenzene
1,3-Dicyanobenzene is also named as m-Phthalodinitrile;1,3-benzenedicarbonitrile;1,3-Benzodinitrile;3-Cyanobenzonitrile;Dinitrile of isophthalic acid;Isoftalonitril;Isophtalonitrile;m-Phthalodinitrile,and so on.m-Phthalodinitrile(626-17-5) is needle-like crystal with almond-like odor.
2. Properties of 1,3-Dicyanobenzene
Melting point: 163-165 °C(lit.)
Boiling point: 288 °C
Density: 0,992 g/cm3
Flash point: 288°C
Water Solubility: 0.7 g/L (20 °C)
BRN: 1072209
3. Structure Descriptors of 1,3-Dicyanobenzene
1,3-Dicyanobenzene is usually used as a chemical intermediate for amines like m-xylenediamine.
4. Toxicity of 1,3-Dicyanobenzene
| 1. | eye-rbt 500 mg/24H MLD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,159. | ||
| 2. | orl-rat LD50:>5 g/kg | ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. 19 (1969),225. | ||
| 3. | orl-mus LD50:178 mg/kg | JMCMAR Journal of Medicinal Chemistry. 21 (1978),906. | ||
| 4. | ipr-mus LD50:450 mg/kg | ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. 19 (1969),225. | ||
| 5. | orl-rbt LD50:250 mg/kg | ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. 19 (1969),225. | ||
| 6. | orl-gpg LD50:370 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,77. |
5. Safety Information of 1,3-Dicyanobenzene
Poison by ingestion. An eye irritant. When heated to decomposition it emits toxic fumes of NOx and CN−.
Hazard Codes: Xn
Risk Statements: 22-20/22 (20: Harmful by inhalation 20/22: Harmful by inhalation and if swallowed)
Safety Statements: 22-24/25 (22: Do not breathe dust 24/25: Avoid contact with skin and eyes)
RIDADR: 2811
WGK Germany: 1
HazardClass: 6.1(b)
PackingGroup: III
HS Code: 29269020
6. Hazards of 1,3-Dicyanobenzene
Air & Water Reactions
No rapid reaction with air No rapid reaction with water Insoluble in water
Fire Hazard
Excerpt from GUIDE 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For UN3171, if Lithium ion batteries are involved, also consult GUIDE 147. (ERG, 2012)
Health Hazard
Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact
Symptoms: Headache, nausea, confusion
Target Organs: Eyes, skin, central nervous system (NIOSH, 2003)
Reactivity Profile
m-PHTHALODINITRILE is a combustible solid. Emits toxic fumes of NOx and CN- when heated to decomposition. Incompatible with strong oxidizing agents.
7. Other details of 1,3-Dicyanobenzene
OSHA PEL: TWA 5 mg/m3
ACGIH TLV: TWA 5 mg/m3