isoquinoline

Description

isoquinoline is identified by CAS 119-65-3, molecular formula C9H7N and molecular weight 129.06 g/mol. UNII JGX76Y85M6; ChEBI 16092; InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N. Boiling Point: 243.2; Boiling Point: 242.00 to 243.00 °C. @ 760.00 mm Hg; Boiling Point: 242-243 °C.

Identification

CAS Registry Number	119-65-3
PubChem CID	8405
Molecular formula	C9H7N
Molecular weight	129.06 g/mol
IUPAC name	isoquinoline
InChIKey	AWJUIBRHMBBTKR-UHFFFAOYSA-N
UNII (FDA)	JGX76Y85M6
ChEBI ID	CHEBI:16092
FEMA number	2978
JECFA number	1303

Computed Descriptors

Molecular Weight	129.16
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	129.057849228
Monoisotopic Mass	129.057849228
Topological Polar Surface Area	12.9
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	243.2
Boiling Point	242.00 to 243.00 °C. @ 760.00 mm Hg
Boiling Point	242-243 °C
Melting Point	26.47
Melting Point	25.5 - 26 °C
Solubility	4520
Solubility	4.52 mg/mL at 25 °C
Density	1.097-1.103
LogP	2.08
Refractive Index	1.621-1.627

Physical description & handling notes

• Liquid
• Liquid or hygroscopic solid with a pungent odor like anise oil mixed with benzaldehyde; mp = 26.48 deg C; [Merck Index] Light brown; mp = 24-28 deg C; [Acros Organics MSDS]
• Solid
• Colourless liquid, hygroscopic platelets when solid; Heavy-sweet balsamic, herbaceous aroma
• Slightly soluble in water
• Soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent No safety concern at current levels of intake when used as a flavouring agent TRS 928-JECFA 63/55
GHS notification summary	0.1% (1 / 1677)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1677)
Reported hazard statements	H302, H311 (99.6%), H315 (93.4%), H319 (93.4%), H402, H412

Documented Uses

• Present in coal tar; Used to make dyes, insecticides, antimalarials, and rubber accelerators; [Merck Index] Used as flavoring agent or adjuvant; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 2023: 25,000,000 - <75,000,000 lb
• 2022: 75,000,000 - <150,000,000 lb
• 2021: 150,000,000 - <500,000,000 lb

Synonyms

ISOQUINOLINE; 119-65-3; 2-Benzazine; 2-Azanaphthalene; Leucoline; beta-Quinoline; Isochinolin; Benzo[c]pyridine; 3,4-Benzopyridine; Benzo(c)pyridine; FEMA No. 2978; DTXSID2047644; JGX76Y85M6; NSC-3395; DTXCID0027644; CHEBI:16092

Frequently Asked Questions

What are the CAS number and molecular formula of isoquinoline?

CAS 119-65-3; molecular formula C9H7N; molecular weight 129.06 g/mol.

What other names is isoquinoline known by?

ISOQUINOLINE, 119-65-3, 2-Benzazine, 2-Azanaphthalene, Leucoline, beta-Quinoline.

What is the regulatory status of isoquinoline?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is isoquinoline classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1677).

What are the key physical properties of isoquinoline?

Boiling Point: 243.2; Boiling Point: 242.00 to 243.00 °C. @ 760.00 mm Hg; Boiling Point: 242-243 °C; Melting Point: 26.47.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.