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CAS 123-02-4 Tridecylbenzene molecular structure lightbox
CAS RN: 123-02-4

Tridecylbenzene

  • Product code: SSC-026678
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5ml
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 123-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥95% 0 Out of Stock Shenzhen Inquiry

123-02-4 / tridecylbenzene

Standard CAS: 123-02-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
123-02-4
Multi CAS
No
Molecular Formula
C19H32
Molecular Weight
260.500000
Exact Mass
260.250401
SMILES
CCCCCCCCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3
InChIKey
MCVUKOYZUCWLQQ-UHFFFAOYSA-N

Physical Properties

Melting Point
50 °F (USCG, 1999) 10 °C
Boiling Point
654.8 °F at 760 mmHg (USCG, 1999) 346 °C
Density
0.881 (USCG, 1999) - Less dense than water; will float 0.8550 @ 25 °C/4 °C
Physical Description
Tridecylbenzene is a colorless liquid. (USCG, 1999) Colorless liquid; mp = 10 deg C; [HSDB]
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
12
Molar refractivity
86.61
TPSA
0.0000

LogP / Solubility

WLOGP
6.54
MLOGP
5.76
XLogP3
9.3
Consensus LogP
7.2
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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