CAS 112857-68-8 2,4-DIFLUORO-3-METHYLBENZOIC ACID molecular structure

lightbox

CAS RN: 112857-68-8

2,4-DIFLUORO-3-METHYLBENZOIC ACID

Product code: SSC-013136

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 112857-68-8
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.1g	≥95%	0 Out of Stock	Shanghai	Inquiry
0.25g	≥95%	0 Out of Stock	Beijing	Inquiry
1g	≥95%	0 Out of Stock	Hong Kong	Inquiry
5g	≥95%	0 Out of Stock	Shenzhen	Inquiry

112857-68-8 / 2,4-difluoro-3-methylbenzoic acid

2,4-Difluoro-3-methylbenzoic acid | DTXSID80553847 | RefChem:246398

Standard CAS: 112857-68-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

112857-68-8

Multi CAS

Molecular Formula

C8H6F2O2

Molecular Weight

172.130000

Exact Mass

172.033586

SMILES

CC1=C(C=CC(=C1F)C(=O)O)F

InChI

InChI=1S/C8H6F2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)

InChIKey

OCJDCFUHHBCTFI-UHFFFAOYSA-N

Synonyms

2,4-Difluoro-3-methylbenzoic acid DTXSID80553847 RefChem:246398 DTXCID60504630 MFCD03265223

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

38.05

TPSA

37.3

LogP / Solubility

WLOGP

1.97

MLOGP

1.73

XLogP3

Consensus LogP

1.9

Log S (ESOL)

-2.45

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.39

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.54

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.37

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (66.7%): 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