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CAS 112299-62-4 1-Bromo-3-(bromomethyl)-2-methylBenzene molecular structure lightbox
CAS RN: 112299-62-4

1-Bromo-3-(bromomethyl)-2-methylBenzene

  • Product code: SSC-012737
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112299-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry
10g >95% 5 In Stock Shanghai Inquiry

112299-62-4 / 1-bromo-3-(bromomethyl)-2-methylbenzene

1-bromo-3-(bromomethyl)-2-methylbenzene | DTXSID70627485 | RefChem:228465

Standard CAS: 112299-62-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112299-62-4
Multi CAS
No
Molecular Formula
C8H8Br2
Molecular Weight
263.960000
Exact Mass
263.897230
SMILES
CC1=C(C=CC=C1Br)CBr
InChI
InChI=1S/C8H8Br2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKey
XVLACHXVYBTTPW-UHFFFAOYSA-N
Synonyms
1-bromo-3-(bromomethyl)-2-methylbenzene DTXSID70627485 RefChem:228465 DTXCID40578238 854-338-6

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
51.51
TPSA
0.0000

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-1.74

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 Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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