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CAS 103347-14-4 4-(bromomethyl)-1-chloro-2-methoxybenzene molecular structure lightbox
CAS RN: 103347-14-4

4-(bromomethyl)-1-chloro-2-methoxybenzene

  • Product code: SSC-004827
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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: 0.25g
  • Available purity: ＞97%
  • 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 103347-14-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

103347-14-4 / 4-(bromomethyl)-1-chloro-2-methoxybenzene

4-(BROMOMETHYL)-1-CHLORO-2-METHOXYBENZENE | DTXSID50546100 | RefChem:288595

Standard CAS: 103347-14-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103347-14-4
Multi CAS
No
Molecular Formula
C8H8BrClO
Molecular Weight
235.500000
Exact Mass
233.944710
SMILES
COC1=C(C=CC(=C1)CBr)Cl
InChI
InChI=1S/C8H8BrClO/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3
InChIKey
PLBDOPBECRIDKT-UHFFFAOYSA-N
Synonyms
4-(BROMOMETHYL)-1-CHLORO-2-METHOXYBENZENE DTXSID50546100 RefChem:288595 DTXCID60496884 813-506-9

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.64
TPSA
9.23

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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