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CAS 116175-22-5 1-(bromomethyl)-2-methyl-3-phenylbenzene molecular structure lightbox
CAS RN: 116175-22-5

1-(bromomethyl)-2-methyl-3-phenylbenzene

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250501 100mg In stock Shanghai Inquiry
Batchno.20260509 1g In stock Shanghai Inquiry
Batchno.20250226 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS116175-22-5
  • Purity/Analytical Methods: >99.0%
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116175-22-5 / 1-(bromomethyl)-2-methyl-3-phenylbenzene

3-(Bromomethyl)-2-methyl-1,1'-biphenyl | MFCD29923197 | 1-(bromomethyl)-2-methyl-3-phenylbenzene

Standard CAS: 116175-22-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116175-22-5
Multi CAS
No
Molecular Formula
C14H13Br
Molecular Weight
261.160000
Exact Mass
260.020060
SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)CBr
InChI
InChI=1S/C14H13Br/c1-11-13(10-15)8-5-9-14(11)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKey
UTCWKKQFHHVEPP-UHFFFAOYSA-N
Synonyms
3-(Bromomethyl)-2-methyl-1,1'-biphenyl MFCD29923197 1-(bromomethyl)-2-methyl-3-phenylbenzene 1,1'-Biphenyl, 3-(bromomethyl)-2-methyl- SCHEMBL4151221

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
Molar refractivity
69.25
TPSA
0.0000

LogP / Solubility

WLOGP
4.56
MLOGP
4.02
XLogP3
4.5
Consensus LogP
4.36
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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