Basic information
- Standard SMILES
c1ccc2c(c1)ccc1ncccc12- InChIKey
HCAUQPZEWLULFJ-UHFFFAOYSA-N- Molecular formula
- C13H9N
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.07349929
Overview
Benzo[f]quinoline appears as yellow crystals or white powder. Characteristic irritating odor. (NTP, 1992)
Names & identifiers
- Preferred name
- Benzo(F)Quinoline
- IUPAC
- benzo[f]quinoline
- English name
- 5,6-BENZOQUINOLINE
- Molecular formula
- C13H9N
- Molecular weight
- 179.22
Names & synonyms
Show more names
Database identifiers
- CAS
85-02-9- PubChem CID
- 6796
- DTXSID
DTXSID2024585- ChEMBL
CHEMBL1565107- UNII
- 525476DTML
- EC Number
- 201-582-0
- Nikkaji
- J4.907G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
Vapor Pressure
5.5 mmHg at 66 °F (NTP, 1992)
0.000056 [mmHg]
Physical Description
Benzo[f]quinoline appears as yellow crystals or white powder. Characteristic irritating odor. (NTP, 1992)
Solid; [Merck Index] Yellow or white solid with a characteristic irritating odor; [CAMEO]
Physicochemical properties
- Melting point
- 89 · 89-91 °C
- Boiling point
- 349 °C · 349 °C (721 mmHg)
- Density
- 1.1255 · 1.1255 (rough estimate)
- refractive index
- 1.727 · 1.7270 (estimate)
- Flash point
- 166 °C · 166 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- form
- Crystalline
- pka
- 1 · pK1: 5.00(+1) (25°C)
- color
- 2 O · Leaflets from H2O or pet ether
- Merck
- 14 · 14,1105
- Henry's Law Constant
- 5.7 · 5.7×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- CAS DataBase Reference
- 85 · 85-02-9(CAS DataBase Reference)
- FDA UNII
- 525476 DTML · 525476DTML
- EPA Substance Registry System
- Benzo[f]quinoline (85-02-9)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H341-H401
- Precautionary statements
- 201 · P201-P202-P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P308+P313-P405-P501
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40-36/37/38
- Safety Statements
- 45 · 45-36/37/39-26
- RTECS
- 1428000 · DK1428000
- HS Code
- 29334990 · 29334990
- Toxicity
- 50 mg/plate · mma-sat 50 mg/plate 50NNAZ 7,73,83
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include severe local damage to the skin and mucous membranes indicated by discoloration, severe irritation, redness, swelling and the formation of blisters and bumps. It may also cause visual disturbances, eye irritation, conjunctivitis, light-sensitivity, tearing and burning sensations. Chronic exposure may cause necrosis and corneal injury.
Hazards Summary
Causes severe irritation and local injury to skin and mucous membranes; Eye contact may cause severe visual disturbances, lachrymation, conjunctivitis, burning sensation, and corneal injury; [NTP] An irritant that may cause serious eye injury; Toxic by ingestion; [Sigma-Aldrich MSDS] See Quinoline and Naphthalene.
Reactivity Profile
BENZO[F]QUINOLINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. May generate hydrogen, a flammable gas, in combination with strong reducing agents such as hydrides.
Hazard Classes and Categories
Acute Tox. 3 (97.5%)
Hazardous to the aquatic environment (Acute) - Category 2
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Toxicology
Safety data
- rtecs
- DK1428000
- hs_code
- 29334990
- Toxicity
- mma-sat 50 mg/plate 50NNAZ 7,73,83
- risk_code
- 40-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 45-36/37/39-26
- Hazard statements
- H302+H312+H332-H341-H401
- Precautionary statements
- P201-P202-P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P308+P313-P405-P501
Chemistry & industry
Uses & manufacturing
Applications
UsesAs a reagent for the determination of cadmium which is pptd as (C13H9N)2H2(CdI4) from dil nitric or sulfuric acid solution in the presence of potassium iodide.
General DescriptionYellow crystals or white powder. Characteristic irritating odor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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