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CAS 1321-94-4 Methylnaphthalene molecular structure lightbox
CAS RN: 1321-94-4

Methylnaphthalene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251221 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shandong, Guangdong, Shanghai, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS1321-94-4
  • Purity/Analytical Methods: >99.0%
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1321-94-4 / 1-methylnaphthalene

Standard CAS: 1321-94-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1321-94-4
Multi CAS
No
Molecular Formula
C11H10
Molecular Weight
142.200000
Exact Mass
142.078250
SMILES
CC1=CC=CC2=CC=CC=C12
InChI
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChIKey
QPUYECUOLPXSFR-UHFFFAOYSA-N

Physical Properties

Melting Point
-8 °F (NTP, 1992) -30.43 °C Melting point: -22 °C -22 °C -8 °F
Boiling Point
450 to 590 °F at 760 mmHg (NTP, 1992) 464 to 469 °F at 760 mmHg (NTP, 1992) 244 °C 241.00 to 245.00 °C. @ 760.00 mm Hg 245 °C
Density
1.01 at 59.9 °F (NTP, 1992) - Denser than water; will sink 1.0202 at 68 °F (USCG, 1999) - Denser than water; will sink 1.0202 g/cu cm at 20 °C Relative density (water = 1): 1.02 1.020-1.025
Physical Description
Methylnaphthalene appears as bluish-brown oil or a clear yellow liquid. Coal tar or mothball odor. (NTP, 1992) 1-methylnaphthalene is a colorless liquid. Freezing point -22 °C (7.6 °F). Boiling point 240-243 °C (464-469 °F). Flash point 82 °C (180 °F). Denser than water. Derived from coal tar and used in organic synthesis. Liquid Colorless liquid (oil); [CHRIS] Yellow or bluish-brown liquid; [CAMEO] Bluish-brown oil
Appearance
Colorless liquid or oil
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992) Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing. You should store this material under ambient temperatures. Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
Fraction Csp3
0.09
Molar refractivity
48.69
TPSA
0.0000

LogP / Solubility

WLOGP
3.15
MLOGP
2.76
XLogP3
3.9
Consensus LogP
3.27
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H302 (96.3%): Harmful if swallowed [Warning Acute toxicity, oral] H304 (91.6%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H411 (14.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P301+P317, P330, P331, P391, P405, and P501 P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P391, P403+P233, P405, and P501 P260, P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P319, P337+P317, P391, P403+P233, P405, and P501 P210, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P370+P378, P391, P403, P403+P233, P405, and P501 P210, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P370+P378, P403, P403+P233, P405, and P501

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