3,4,5-trimethoxyphenylacetonitrile

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Names

[ CAS No. ]:
13338-63-1

[ Name ]:
3,4,5-trimethoxyphenylacetonitrile

[Synonym ]:
3,4,5-Trimethoxybenzyl Cyanide
MFCD00001912
Benzeneacetonitrile, 3,4,5-trimethoxy-
(3,4,5-Trimethoxyphenyl)acetonitrile
EINECS 236-388-5
2-(3,4,5-trimethoxyphenyl)acetonitrile
3,4,5-trimethoxyphenylacetonitrile

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
328.0±37.0 °C at 760 mmHg

[ Melting Point ]:
77-79 °C(lit.)

[ Molecular Formula ]:
C11H13NO3

[ Molecular Weight ]:
207.226

[ Flash Point ]:
132.8±19.4 °C

[ Exact Mass ]:
207.089539

[ PSA ]:
51.48000

[ LogP ]:
0.89

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

[ Index of Refraction ]:
1.506

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AM2475000
CHEMICAL NAME :
Acetonitrile, (3,4,5-trimethoxyphenyl)-
CAS REGISTRY NUMBER :
13338-63-1
BEILSTEIN REFERENCE NO. :
2214548
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C11-H13-N-O3
MOLECULAR WEIGHT :
207.25
WISWESSER LINE NOTATION :
NC1R CO1 DO1 EO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04092

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302 + H312 + H332

[ Precautionary Statements ]:
P280

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R20/21/22

[ Safety Phrases ]:
S26-S36-S24/25

[ RIDADR ]:
3276

[ WGK Germany ]:
3

[ RTECS ]:
AM2475000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 3,4,5-Trimethoxyphenylacetic acid
  • (3,4,5-Trimethoxyphenyl)methanol
  • 5-(Chloromethyl)-1,2,3-trimethoxybenzene
  • Benzene,1-bromo-2,3,4-trimethoxy-
  • Acetonitrile
  • POTASSIUM CYANIDE
  • Trimethylgallic acid methyl ester
  • 3,4,5-Trimethoxybenzaldehyde
  • 5-BROMOMETHYL-1,2,3-TRIMETHOXY-BENZENE

DownStream

  • 2-(3,4,5-Trimethoxyphenyl)ethanol
  • Irisflorentin
  • Benzeneacetonitrile,3,4,5-trimethoxy-a-(1-methylethyl)-
  • 3,4,5-Trimethoxyphenylacetic acid
  • 3,4,5-TRIMETHOXYPHENYL ACETIC ACID METHYL ESTER
  • 4,5-Dihydro-2-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazole
  • mescaline
  • n-hydroxy-2-(3,4,5-trimethoxy-phenyl)-acetamidine
  • 2-(3,4,5-trimethoxyphenyl)acetamide
  • 6,7,8-trimethoxy-1H-3-benzazepin-2-amine

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%

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Related Compounds

  • (R)-α-isopropyl-α-(3-chloropropyl)-3,4,5-trimethoxyphenylacetonitrile
  • 3,4,5,2',4'-Pentahydroxychalcone
  • 3,4,5,6,7,8,9,10,11-nonamethylidenetrideca-1,12-diene
  • 3,4,5-tribromo-2-methoxyphenol
  • 3,4,5-tridodecoxybenzoic acid
  • 3,4,5-tridodecoxybenzoyl chloride
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • N-benzyl-3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
  • N-{2-Bromo-6-methyl-3-[3-(methyloxy)phenyl]thieno[2,3-b]pyridin-4-yl}methanesulfonamide
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • tert-Butyl-DL-alanine