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CAS 1017777-77-3 6-Chloro-2-fluoro-3-methoxyaniline molecular structure lightbox
CAS RN: 1017777-77-3

6-Chloro-2-fluoro-3-methoxyaniline

  • Product code: SSC-002767
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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 1017777-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1017777-77-3 / 6-chloro-2-fluoro-3-methoxyaniline

6-CHLORO-2-FLUORO-3-METHOXYANILINE | RefChem:541517 | 679-097-2

Standard CAS: 1017777-77-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017777-77-3
Multi CAS
No
Molecular Formula
C7H7ClFNO
Molecular Weight
175.590000
Exact Mass
175.020020
SMILES
COC1=C(C(=C(C=C1)Cl)N)F
InChI
InChI=1S/C7H7ClFNO/c1-11-5-3-2-4(8)7(10)6(5)9/h2-3H,10H2,1H3
InChIKey
ABRCLZVZMHSIRQ-UHFFFAOYSA-N
Synonyms
6-CHLORO-2-FLUORO-3-METHOXYANILINE RefChem:541517 679-097-2 6-Chloro-2-fluoro-3-methoxyani MFCD09832271

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.37
TPSA
35.25

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-2.32

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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (80%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501

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