2-(7-Methoxynaphthalen-1-yl)acetonitrile

HCID 11264068

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Basic information

CAS: 138113-08-3
Standard SMILES: COc1ccc2cccc(CC#N)c2c1
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
Molecular formula: C13H11NO
Average molar mass: 197.23 g/mol
Monoisotopic mass: 197.08406397

Names & identifiers

Preferred name: 2-(7-Methoxynaphthalen-1-yl)acetonitrile
IUPAC: 2-(7-methoxynaphthalen-1-yl)acetonitrile
English name: 7-Methoxy-1-naphthylacetonitrile
Molecular formula: C13H11NO
Molecular weight: 197.23

Names & synonyms

2-(7-methoxynaphthalen-1-yl)acetonitrile2-(7-Methoxy-1-naphthyl)acetonitrile(7-methoxynaphthalen-1-yl)acetonitrileRefChem:459342461-670-1700-079-87-Methoxy-1-naphthylacetonitrile138113-08-3(7-Methoxy-1-naphthyl)acetonitrile1-Naphthaleneacetonitrile, 7-methoxy-MFCD087043097-methoxy-1-naphthaleneacetonitrile

Show more names

N-[2-(7-Methoxy-1-naphthyl)ethyl]acetaMideAgomelatine-12Agomelatine IntermAgomelatine Impurity 27Agomelatine Impurity 38Agomelatine Intermediate 1AgoMelatine interMediate A7-Methoxy-1-phthylacetonitrile7-Methoxy-Naphthyl Acetonitrile

7-Methoxy-1-naphthylmethylcyanideAgomelatine Impurity 15SCHEMBL989652orb1297818orb1940141SCHEMBL30449882DTXSID90460472(7-Methoxynaphth-1-yl)acetonitrile

Database identifiers

CAS: 138113-08-3
PubChem CID: 11264068
DTXSID: DTXSID90460472
EC Number: 700-079-8
Nikkaji: J1.574.060D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 255

Physicochemical properties

Melting point: 81 · 81-83°C
Boiling point: 374.3 · 374.3±17.0 °C(Predicted)
Density: 1.135 · 1.135±0.06 g/cm3(Predicted)
vapor pressure: 0.001 Pa · 0.001Pa at 25℃
refractive index: 1.44 · 1.44
storage temp.: Sealed in dry,Room Temperature
solubility: slightly sol. in Methanol
form: Powder
color: White to Light yellow to Light orange
InChI: InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
SMILES: C1(CC#N)=C2C(C=CC(OC)=C2)=CC=C1
LogP: 2.79 at · 2.79 at 26℃ and pH7
Surface tension: 73.1 mN/m · 73.1mN/m at 12.33mg/L and 20℃
CAS DataBase Reference: 138113 · 138113-08-3
Symbol(GHS): 9 · GHS09
Hazard statements: 411 · H411
RIDADR: 3439 · UN 3439 6.1/PG III
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Danger

H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]