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CAS 1000524-74-2 BENZENEACETIC ACID, 4-(DIFLUOROMETHYL)- molecular structure lightbox
CAS RN: 1000524-74-2

BENZENEACETIC ACID, 4-(DIFLUOROMETHYL)-

  • Product code: SSC-000227
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000524-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g >95% 3 In Stock Shenzhen Inquiry

1000524-74-2 / 2-[4-(difluoromethyl)phenyl]acetic acid

2-[4-(difluoromethyl)phenyl]acetic acid | 1000524-74-2 | 2-(4-(DIFLUOROMETHYL)PHENYL)ACETIC ACID

Standard CAS: 1000524-74-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000524-74-2
Multi CAS
No
Molecular Formula
C9H8F2O2
Molecular Weight
186.150000
Exact Mass
186.049236
SMILES
C1=CC(=CC=C1CC(=O)O)C(F)F
InChI
InChI=1S/C9H8F2O2/c10-9(11)7-3-1-6(2-4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
InChIKey
BZFPRXKQMXOTCW-UHFFFAOYSA-N
Synonyms
2-[4-(difluoromethyl)phenyl]acetic acid 1000524-74-2 2-(4-(DIFLUOROMETHYL)PHENYL)ACETIC ACID RefChem:456474 865-291-6

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.74
TPSA
37.3

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.26

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
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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