[email protected]
CAS 1027513-97-8 2,2-difluoro-2-(4-methoxyphenyl)acetic acid molecular structure lightbox
CAS RN: 1027513-97-8

2,2-difluoro-2-(4-methoxyphenyl)acetic acid

  • Product code: SSC-004097
GET A QUOTE
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, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1027513-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1027513-97-8 / 2,2-difluoro-2-(4-methoxyphenyl)acetic acid

2,2-difluoro-2-(4-methoxyphenyl)acetic acid | RefChem:441025 | 867-840-5

Standard CAS: 1027513-97-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1027513-97-8
Multi CAS
No
Molecular Formula
C9H8F2O3
Molecular Weight
202.150000
Exact Mass
202.044150
SMILES
COC1=CC=C(C=C1)C(C(=O)O)(F)F
InChI
InChI=1S/C9H8F2O3/c1-14-7-4-2-6(3-5-7)9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
InChIKey
AVTZQAFEAUPCKL-UHFFFAOYSA-N
Synonyms
2,2-difluoro-2-(4-methoxyphenyl)acetic acid RefChem:441025 867-840-5 alpha,alpha-Difluoro-2-(4-methoxyphenyl)acetic Acid difluoro(4-methoxyphenyl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.52
TPSA
46.53

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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

Customers Also Viewed

Get In Touch

Contact Us