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CAS 1000523-07-8 2-(2-Chloro-3-fluorophenyl)acetic acid molecular structure lightbox
CAS RN: 1000523-07-8

2-(2-Chloro-3-fluorophenyl)acetic acid

  • Product code: SSC-000221
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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: 5g
  • 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 1000523-07-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1000523-07-8 / 2-(2-chloro-3-fluorophenyl)acetic acid

2-(2-Chloro-3-fluorophenyl)acetic acid | RefChem:453525 | 998-049-4

Standard CAS: 1000523-07-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000523-07-8
Multi CAS
Yes
Molecular Formula
C8H6ClFO2
Molecular Weight
188.580000
Exact Mass
188.004035
SMILES
C1=CC(=C(C(=C1)F)Cl)CC(=O)O
InChI
InChI=1S/C8H6ClFO2/c9-8-5(4-7(11)12)2-1-3-6(8)10/h1-3H,4H2,(H,11,12)
InChIKey
JNMBDAACHFCAKX-UHFFFAOYSA-N
Synonyms
2-(2-Chloro-3-fluorophenyl)acetic acid RefChem:453525 998-049-4 1000523-07-8 2-Chloro-3-fluorophenylacetic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.75
TPSA
37.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.37

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
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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