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CAS 114772-40-6 tert-Butyl 4′-(bromomethyl)biphenyl-2-carboxylate molecular structure lightbox
CAS RN: 114772-40-6

tert-Butyl 4′-(bromomethyl)biphenyl-2-carboxylate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260302 100g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260116 1g In stock Shanghai, Chengdu Inquiry
Batchno.20260427 25g In stock Shanghai Inquiry
Batchno.20250917 5g In stock Shanghai Inquiry
  • Product code: SSC-014500
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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: 5g
  • 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 114772-40-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

114772-40-6 / tert-butyl 2-[4-(bromomethyl)phenyl]benzoate

TERT-BUTYL 4'-(BROMOMETHYL)BIPHENYL-2-CARBOXYLATE | 1,1-Dimethylethyl 4'-(Bromomethyl)biphenyl-2-carboxylate | ME3I28O0TC

Standard CAS: 114772-40-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114772-40-6
Multi CAS
Yes
Molecular Formula
C18H19BrO2
Molecular Weight
347.200000
Exact Mass
346.056840
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CBr
InChI
InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
InChIKey
YHXCWNQNVMAENQ-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 4'-(BROMOMETHYL)BIPHENYL-2-CARBOXYLATE 1,1-Dimethylethyl 4'-(Bromomethyl)biphenyl-2-carboxylate ME3I28O0TC DTXSID50150847 (1,1'-Biphenyl)-2-carboxylic acid, 4'-(bromomethyl)-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
89.68
TPSA
26.3

LogP / Solubility

WLOGP
5.2
MLOGP
4.6
XLogP3
4.8
Consensus LogP
4.87
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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