[email protected]
CAS 1187318-53-1 methyl 3-bromo-5-fluoro-2-methylbenzoate molecular structure lightbox
CAS RN: 1187318-53-1

methyl 3-bromo-5-fluoro-2-methylbenzoate

  • Product code: SSC-018668
GET A QUOTE
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: 1g, 5g, 0.25g, 0.1g, 10g, 25g
  • Available purity: >96%
  • Inventory rows with stock: 10
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1187318-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Shanghai Inquiry
1g >96% 5 In Stock Beijing Inquiry
5g -- 4 In Stock Shanghai Inquiry
5g >96% 4 In Stock Hong Kong Inquiry
0.25g -- 3 In Stock Hong Kong Inquiry
0.25g >96% 3 In Stock Hong Kong Inquiry
0.1g -- 2 In Stock Beijing Inquiry
0.1g >96% 2 In Stock Beijing Inquiry
10g -- 2 In Stock Hong Kong Inquiry
10g >96% 2 In Stock Beijing Inquiry
25g -- 0 Out of Stock Beijing Inquiry
25g >96% 0 Out of Stock Shenzhen Inquiry

1187318-53-1 / methyl 3-bromo-5-fluoro-2-methylbenzoate

methyl 3-(bromomethyl)-2-fluorobenzoate | MFCD25959973 | SCHEMBL1052962

Standard CAS: 1187318-53-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1187318-53-1
Multi CAS
Yes
Molecular Formula
C9H8BrFO2
Molecular Weight
247.060000
Exact Mass
245.969170
SMILES
CC1=C(C=C(C=C1Br)F)C(=O)OC
InChI
InChI=1S/C9H8BrFO2/c1-5-7(9(12)13-2)3-6(11)4-8(5)10/h3-4H,1-2H3
InChIKey
SHONDVRWLQICAZ-UHFFFAOYSA-N
Synonyms
methyl 3-(bromomethyl)-2-fluorobenzoate MFCD25959973 SCHEMBL1052962 SCHEMBL30469438 NSVDTWNBEXSVII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.18
TPSA
26.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.32

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 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us