Basic information
- Standard SMILES
Cc1cnc2ccccc2c1- InChIKey
DTBDAFLSBDGPEA-UHFFFAOYSA-N- Molecular formula
- C10H9N
- Average molar mass
- 143.18 g/mol
- Monoisotopic mass
- 143.07349929
Overview
3-methylquinoline is a methylquinoline. It has a role as a xenobiotic.
Names & identifiers
- Preferred name
- 3-Methylquinoline
- IUPAC
- 3-methylquinoline
- English name
- 3-Methylquinoline
- Molecular formula
- C10H9N
- Molecular weight
- 143.19
Names & synonyms
3-METHYLQUINOLINE612-58-8Quinoline, 3-methyl-3-Methyl-1-benzazineDTXSID602101081YC9RBW2G0NSC-109149CHEBI:20140RefChem:504349DTXCID20132599210-315-73-methyl-quinoline
Show more names
3-methyquinoline3-methyl-quinolin3-Methylquinoline>3-Methylquinoline,99%3-Methylquinoline, 98+%7-Chloro-8-methylquinolin-4-ol
MFCD00014661CCRIS 2896NSC 109149beta-MethylquinolineBRN 0110325METHYLQUINOLINE, 3-CHEMBL195661NSC109149
Database identifiers
- CAS
612-58-8- PubChem CID
- 11926
- DTXSID
DTXSID60210108- ChEMBL
CHEMBL195661- ChEBI
CHEBI:20140- UNII
- 1YC9RBW2G0
- EC Number
- 210-315-7
- Nikkaji
- J94.919A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quinolines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Vapor Pressure0.00953 [mmHg]
Physical DescriptionMelting point = 16.5 deg C; [ChemIDplus] Colorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 16 · 16-17 °C (lit.)
- Boiling point
- 252 · 252-253 °C (lit.)
- Density
- 1.069 g/mL · 1.069 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.615(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- powder to lump to clear liquid
- pka
- 5.17 · 5.17±0.11(Predicted)
- color
- White or Colorless to Light yellow
- λmax
- 318 nm · 318nm(EtOH aq.)(lit.)
- BRN
- 110325 · 110325
- InChI
- InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
- InChIKey
- DTBDAFLSBDGPEA-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=CC=2)C=C(C)C=1
- CAS DataBase Reference
- 612 · 612-58-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 YC9RBW2G0 · 1YC9RBW2G0
- NIST Chemistry Reference
- 3 · Quinoline, 3-methyl-(612-58-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 312 · H312+H332-H315-H318-H335-H351
- Precautionary statements
- 202 · P202-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-40-68-22
- Safety Statements
- 26 · 26-27-36/37/39-45
- WGK Germany
- 3 · 3
- RTECS
- 527000 · VC0527000
- HS Code
- 29334900 · 29334900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalCarc · Acute Tox. 4 DermalCarc. 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Quinoline.
Hazard Classes and CategoriesAcute Tox. 4 (88.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- VC0527000
- hs_code
- 29334900
- risk_code
- 20/21/22-36/37/38-40-68-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xn,Xi
- safety_code
- 26-27-36/37/39-45
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H312+H332-H315-H318-H335-H351
- Hazard Classifications
- Acute Tox. 4 DermalCarc. 2Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P202-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
Chemistry & industry
Applications
Uses3-Methylquinoline may be used as carbon, nitrogen and energy supplement to investigate its degradation by Comamonas testosteroni 63. It may be used as ligand in the preparation of tetra-μ-benzoato-bis[(3-methylquinoline)copper(II)], a paddle-wheel-type dinuclear complex.
UsesIt can be degraded efficiently by the QL-degrading bacteria.
General Description3-Methylquinoline is a quinoline derivative. It is widely employed for the synthesis of dyes, food coloring agents, pharmaceutical reagents, pH indicators and in various industrial processes. It has been synthesized by the methylation of quinoline with methanol in the presence of various zeolites in a fixed-bed reactor.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-methylquinoline is a methylquinoline. It has a role as a xenobiotic.
Related reactions
8 records
Linked notes
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