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CAS 229948-67-8 4-BROMOTOLUENE-D7 molecular structure lightbox
CAS RN: 229948-67-8

4-BROMOTOLUENE-D7

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 25mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889639
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229948-67-8 / 1-bromo-4-methylbenzene

Standard CAS: 229948-67-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
229948-67-8
Multi CAS
No
Molecular Formula
C7H7Br
Molecular Weight
171.030000
Exact Mass
169.973110
SMILES
CC1=CC=C(C=C1)Br
InChI
InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3/i1D3,2D,3D,4D,5D
InChIKey
ZBTMRBYMKUEVEU-AAYPNNLASA-N

Physical Properties

Melting Point
83.3 °F (NTP, 1992) 28.5 °C
Boiling Point
363 °F at 760 mmHg (NTP, 1992) 184.5 °C at 760 mm Hg
Density
1.399 at 68 °F (NTP, 1992) - Denser than water; will sink 1.3995 @ 35 °C
Physical Description
Crystals, clear pale yellow liquid. (NTP, 1992) Solid; [HSDB] May also be in the form of pale yellow liquid; [CAMEO] White crystalline solid; mp = 26-29 deg C
Appearance
Crystals from absolute alcohol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
38.88
TPSA
0.0000

LogP / Solubility

WLOGP
2.76
MLOGP
2.42
XLogP3
3.4
Consensus LogP
2.86
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.81

Drug-likeness / Medicinal Chemistry

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

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