CAS 149355-52-2 7-Cyano-1,2,3,4-tetrahydroisoquinoline (HCID 10176243)

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Basic information

CAS: 149355-52-2
Standard SMILES: N#Cc1ccc2c(c1)CNCC2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
Molecular formula: C10H10N2
Average molar mass: 158.2 g/mol
Monoisotopic mass: 158.08439832

Names & identifiers

Preferred name: 7-Cyano-1,2,3,4-tetrahydroisoquinoline
IUPAC: 1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
English name: 7-CYANO-1,2,3,4-TETRAHYDROISOQUINOLINE
Molecular formula: C10H10N2
Molecular weight: 158.2

Names & synonyms

149355-52-27-Cyano-1,2,3,4-tetrahydroisoquinolineDTXSID10436396RefChem:310696DTXCID80387220676-252-61,2,3,4-tetrahydroisoquinoline-7-carbonitrileMFCD030947457-ISOQUINOLINECARBONITRILE, 1,2,3,4-TETRAHYDRO-1,2,3,4-Tetrahydro-isoquinoline-7-carbonitrileCHEMBL27162SCHEMBL351435

Show more names

1,2,3,4-Tetrahydro-isoquinolin-7-carbonitrile

AKOS005207179CS-0096243EN300-12228057-cyano-1,2,3,4-tetrahydroisoquinoline, AldrichCPRF2167-00367CN-THIQFT-06434361,2,3,4-Tetrahydro-7-isoquinolinecarbonitrile

Database identifiers

CAS: 149355-52-2
PubChem CID: 10176243
DTXSID: DTXSID10436396
ChEMBL: CHEMBL27162
EC Number: 676-252-6
Nikkaji: J1.060.905D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 203

Physicochemical properties

Boiling point: 301.5 · 301.5±42.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 8.55 · 8.55±0.20(Predicted)
form: solid
color: White
InChI: 1S/C10H10N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-2,5,12H,3-4,7H2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
SMILES: N#Cc1ccc2CCNCc2c1
UNSPSC Code: 12352210 · 12352210
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335-H411
Precautionary statements: 273 · P273-P260-P280
Hazard Codes: Xn

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.