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CAS 68408-22-0 2-TOLUIDINE-D7 molecular structure lightbox
CAS RN: 68408-22-0

2-TOLUIDINE-D7

  • Product code: SSC-178155
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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: 0.1g
  • Available purity: ＞97%
  • 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 68408-22-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Hong Kong Inquiry

68408-22-0 / 2-methylaniline

Standard CAS: 68408-22-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68408-22-0
Multi CAS
Yes
Molecular Formula
C7H9N
Molecular Weight
107.150000
Exact Mass
107.073499
InChI
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
InChIKey
RNVCVTLRINQCPJ-UHFFFAOYSA-N

Physical Properties

Melting Point
2.7 °F (NTP, 1992) -14.41 °C Melting point: -23.7 °C (alpha form); -14.7 °C (beta form) -16.3 °C -16 °C (beta-form)
Boiling Point
392 to 396 °F at 760 mmHg (NTP, 1992) 200.3 °C 200 °C 392 °F
Density
0.998 at 68 °F (USCG, 1999) - Less dense than water; will float 0.9984 g/cu cm at 20 °C Relative density (water = 1): 1.00 0.998 1.01
Physical Description
O-toluidine appears as a clear colorless or light yellow liquid. May become reddish brown on exposure to air and light. Flash point 185 °F. Has about the same density as water and is very slightly soluble in water. Vapors are heavier than air. Confirmed carcinogen. Liquid Colorless to pale-yellow liquid with an aromatic, aniline-like odor; [NIOSH] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. TURNS REDDISH-BROWN ON EXPOSURE TO AIR AND LIGHT. Colorless to pale-yellow liquid with an aromatic, aniline-like odor.
Appearance
Light yellow liquid becoming reddish brown on exposure to air and light Colorless to pale-yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.59
TPSA
26.02

LogP / Solubility

WLOGP
1.58
MLOGP
1.38
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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