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CAS 1071989-24-6 2-Chloro-4-isopropoxyaniline molecular structure lightbox
CAS RN: 1071989-24-6

2-Chloro-4-isopropoxyaniline

  • Product code: SSC-008651
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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: 1g
  • 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 1071989-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1071989-24-6 / 2-chloro-4-propan-2-yloxyaniline

2-Chloro-4-isopropoxyaniline | 2-chloro-4-(propan-2-yloxy)aniline | 2-chloro-4-propan-2-yloxyaniline

Standard CAS: 1071989-24-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071989-24-6
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
CC(C)OC1=CC(=C(C=C1)N)Cl
InChI
InChI=1S/C9H12ClNO/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKey
BLFQSAFYGNQJQR-UHFFFAOYSA-N
Synonyms
2-Chloro-4-isopropoxyaniline 2-chloro-4-(propan-2-yloxy)aniline 2-chloro-4-propan-2-yloxyaniline 2-chloro-4-isopropoxy-aniline MFCD16680491

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.63
TPSA
35.25

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-1.93

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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