CAS 13338-63-1 3,4,5-Trimethoxyphenylacetonitrile (HCID 25887)

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Basic information

CAS: 13338-63-1
Standard SMILES: COc1cc(CC#N)cc(OC)c1OC
InChIKey: ACFJNTXCEQCDBX-UHFFFAOYSA-N
Molecular formula: C11H13NO3
Average molar mass: 207.23 g/mol
Monoisotopic mass: 207.08954328

Names & identifiers

Preferred name: 3,4,5-Trimethoxyphenylacetonitrile
IUPAC: 2-(3,4,5-trimethoxyphenyl)acetonitrile
English name: 3,4,5-Trimethoxyphenylacetonitrile
Molecular formula: C11H13NO3
Molecular weight: 207.23

Names & synonyms

3,4,5-Trimethoxyphenylacetonitrile13338-63-12-(3,4,5-trimethoxyphenyl)acetonitrile3,4,5-Trimethoxybenzyl cyanide(3,4,5-Trimethoxyphenyl)acetonitrile3,4,5-Trimethoxyphenylacetylnitryl3,4,5-TrimethoxybenzeneacetonitrileNSC 97556DTXSID4057637N1GY2UD3JXEINECS 236-388-5BRN 2214548

Show more names

Benzeneacetonitrile, 3,4,5-trimethoxy-LABOTEST-BB LT00847929Xylose Impurity 12-13C23,4,5-trimethoxybenzylnitrile3,4,5-Trimethoxyphenylacetonit3,4,5-TRIMETHOXYPHENYLACETIONITRILE

UNII-N1GY2UD3JXNSC-975564-10-00-02033 (Beilstein Handbook Reference)DTXCID5031426RefChem:90940236-388-5ACFJNTXCEQCDBX-UHFFFAOYSA-NInChI=1/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H

Database identifiers

CAS: 13338-63-1
PubChem CID: 25887
DTXSID: DTXSID4057637
ChEMBL: CHEMBL3186473
UNII: N1GY2UD3JX
EC Number: 236-388-5
Nikkaji: J55.010H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 51.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 77 · 77-79 °C (lit.)
Boiling point: 346.25 °C · 346.25°C (rough estimate)
Density: 1.1878 · 1.1878 (rough estimate)
refractive index: 1.51 · 1.5100 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystaline
color: White to Light yellow
BRN: 2214548 · 2214548
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKey: ACFJNTXCEQCDBX-UHFFFAOYSA-N
SMILES: C1(CC#N)=CC(OC)=C(OC)C(OC)=C1
CAS DataBase Reference: 13338 · 13338-63-1(CAS DataBase Reference)
FDA UNII: 1 GY2UD3JX · N1GY2UD3JX

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AM2475000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312