1-Phenylisoquinoline

HCID 137882

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Basic information

CAS: 3297-72-1
Standard SMILES: c1ccc(-c2nccc3ccccc23)cc1
InChIKey: LPCWDYWZIWDTCV-UHFFFAOYSA-N
Molecular formula: C15H11N
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.08914935

Names & identifiers

Preferred name: 1-Phenylisoquinoline
IUPAC: 1-phenylisoquinoline
English name: Phenylisoquinoline
Molecular formula: C15H11N
Molecular weight: 205.25

Names & synonyms

1-PhenylisoquinolineIsoquinoline, 1-phenyl-DTXSID20186613RefChem:77000DTXCID60109104678-457-6LPCWDYWZIWDTCV-UHFFFAOYSA-N3297-72-1phenylisoquinoline1-Phenyl-isoquinolineMFCD00093934Solifenacin Impurity 37

Show more names

Phenylisoquinoline,>98%1-Phenylisoquinoline>Solifenacin Impurity 371-PHENYL-ISOQUINOLINE,98%Phenylisoquinoline ISO 9001：2015 REACH

1-Phenylisoquinoline, 97%AKOS015899660AC-9331AS-57342SMR000475749SY055308P1731AC-907/25014325

Database identifiers

CAS: 3297-72-1
PubChem CID: 137882
DTXSID: DTXSID20186613
ChEMBL: CHEMBL1719440
EC Number: 678-457-6
Nikkaji: J394.477H

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

SpringerMaterials PropertiesLuminescence

Solubility7.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 96 °C · 96 °C
Boiling point: 130 °C · 130 °C / 10mmHg
Density: 1.1155 · 1.1155 (rough estimate)
refractive index: 1.655 · 1.6550 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Acetone
form: powder
pka: 4.71 · 4.71±0.30(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C15H11N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-11H
InChIKey: LPCWDYWZIWDTCV-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)C2=C(C=CC=C2)C=CN=1
CAS DataBase Reference: 3297 · 3297-72-1
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
WGK Germany: 3 · 3
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.