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CAS 108052-76-2 tert-Butyl 4-(bromomethyl)benzoate molecular structure lightbox
CAS RN: 108052-76-2

tert-Butyl 4-(bromomethyl)benzoate

  • Product code: SSC-009335
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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: 1g, 5g, 10g, 25g
  • Available purity: ≥95%
  • 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 108052-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

108052-76-2 / tert-butyl 4-(bromomethyl)benzoate

Tert-butyl 4-(bromomethyl)benzoate | DTXSID30465188 | RefChem:383537

Standard CAS: 108052-76-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108052-76-2
Multi CAS
Yes
Molecular Formula
C12H15BrO2
Molecular Weight
271.150000
Exact Mass
270.025540
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKey
GSIBTIUXYYFCPU-UHFFFAOYSA-N
Synonyms
Tert-butyl 4-(bromomethyl)benzoate DTXSID30465188 RefChem:383537 DTXCID60416007 691-573-1

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.24
TPSA
26.3

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
3.3
Consensus LogP
3.32
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-1.86

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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