3,5-Dimethyl-4-hydroxybenzonitrile

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Names

[ CAS No. ]:
4198-90-7

[ Name ]:
3,5-Dimethyl-4-hydroxybenzonitrile

[Synonym ]:
QR B1 F1 DCN
Benzonitrile, 4-hydroxy-3,5-dimethyl-
4-Cyano-2,6-dimethylphenol
4-Hydroxy-3,5-dimethylbenzonitrile
2,6-Dimethyl-4-cyanophenol
MFCD00221716

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
310.6±30.0 °C at 760 mmHg

[ Melting Point ]:
123-127 °C

[ Molecular Formula ]:
C9H9NO

[ Molecular Weight ]:
147.174

[ Flash Point ]:
141.7±24.6 °C

[ Exact Mass ]:
147.068420

[ PSA ]:
44.02000

[ LogP ]:
2.52

[ Vapour Pressure ]:
0.0±0.7 mmHg at 25°C

[ Index of Refraction ]:
1.564

[ Storage condition ]:
Refrigerator

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI4359000
CHEMICAL NAME :
Benzonitrile, 3,5-dimethyl-4-hydroxy-
CAS REGISTRY NUMBER :
4198-90-7
BEILSTEIN REFERENCE NO. :
2574734
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H9-N-O
MOLECULAR WEIGHT :
147.19
WISWESSER LINE NOTATION :
QR B1 F1 DCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
650 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. (Washington, DC) V.1-5, 1959-62. For publisher information, see JMCMAR. Volume(issue)/page/year: 2,201,1960

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H300-H319

[ Precautionary Statements ]:
P264-P301 + P310-P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;Gloves;type P2 (EN 143) respirator cartridges

[ Hazard Codes ]:
T:Toxic;Xn:Harmful;

[ Risk Phrases ]:
R25;R20/21/22;R32

[ Safety Phrases ]:
S26-S45-S36/37

[ RIDADR ]:
UN 2811 6.1/PG 3

[ RTECS ]:
DI4359000

[ Hazard Class ]:
6.1

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 2,6-Dichloro-4-bromophenol
  • 4-Bromo-2,6-dimethylphenol
  • 4-Amino-3,5-dimethylbenzonitrile
  • 4-bromo-2,6-xylidine
  • 2,6-xylidine
  • Trimethylsilyl cyanide
  • 2,6-dimethyl-p-benzoquinone
  • Copper cyanide
  • 4-Bromo-2,6-dimethylanisole
  • 2,6-Dimethylanisole

DownStream

  • 4-Hydroxy-3,5-dimethylbenzoic acid
  • 4-(aminomethyl)-2,6-dimethylphenol
  • 2,6-dimethyl-4-(2-methyl-1H-tetrazol-5-ylidene)cyclohexa-2,5-dien-1-on e
  • Methyl 4-hydroxy-3,5-dimethylbenzoate
  • 3,5-dimethyl-4-pent-4-ynoxybenzonitrile
  • 4-Methoxy-3,5-dimethylbenzonitrile
  • 4-[[5-BROMO-6-CHLORO-2-[(4-CYANOPHENYL)AMINO]-4-PYRIMIDINYL] OXY]-3,5-DIMETHYL-BENZONITRILE
  • Etravirine (TMC125)
  • 4-Fluoro-3,5-dimethylbenzonitrile

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Related Compounds

  • 3,5-dimethyl-4-hydroxybenzonitrile
  • 3,5-Dimethyl-4-hydroxybenzonitrile-d8
  • 3,5-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
  • 3,5-Dimethyl-4-methoxybenzoic acid
  • 3,5-DIMETHYL-4-METHOXYTHIOPHENOL
  • 3,5-dimethyl-4-nitrobenzylidene dichloride
  • N-tert-butyl-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
  • N-{2-[4-(1-methyl-1H-pyrazol-5-yl)phenyl]ethyl}oxolane-3-carboxamide
  • 3-{4-[(4-Bromophenyl)methyl]piperazin-1-yl}-6-methylpyridazine
  • 4-(4,6-Dimethoxypyrimidin-2-yl)-2-(pyrrolidine-1-carbonyl)morpholine
  • 1-(2-Methoxyphenyl)-4-[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]piperazine
  • 2-{4-[2-Methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
  • 5-Methoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine
  • 2,2-dimethyl-N-{2-[4-(1-methyl-1H-pyrazol-5-yl)phenyl]ethyl}propanamide
  • N,N,6-trimethyl-2-{4-[2-(trifluoromethyl)pyridin-4-yl]piperazin-1-yl}pyrimidin-4-amine
  • 4-(6-Methyl-2-{4-[2-(trifluoromethyl)pyridin-4-yl]piperazin-1-yl}pyrimidin-4-yl)morpholine
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