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CAS 118684-32-5 TERT-BUTYL 3-(BROMOMETHYL)PHENYLCARBAMATE molecular structure lightbox
CAS RN: 118684-32-5

TERT-BUTYL 3-(BROMOMETHYL)PHENYLCARBAMATE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251206 1g In stock Inquiry
Batchno.20250921 250mg In stock Inquiry
Batchno.20260419 5g In stock Inquiry
  • Product code: SSC-018604
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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: 1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 2
  • 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 118684-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 3 In Stock Shanghai Inquiry
0.25g ≥98% 2 In Stock Beijing Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Shenzhen Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry
100g ≥98% 0 Out of Stock Shenzhen Inquiry

118684-32-5 / tert-butyl N-[3-(bromomethyl)phenyl]carbamate

tert-Butyl 3-(bromomethyl)phenylcarbamate | 1,1-Dimethylethyl N-[3-(bromomethyl)phenyl]carbamate | 1,1-Dimethylethyl N-(3-(bromomethyl)phenyl)carbamate

Standard CAS: 118684-32-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118684-32-5
Multi CAS
No
Molecular Formula
C12H16BrNO2
Molecular Weight
286.160000
Exact Mass
285.036440
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)CBr
InChI
InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
HQPYEVSQMSDBFG-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-(bromomethyl)phenylcarbamate 1,1-Dimethylethyl N-[3-(bromomethyl)phenyl]carbamate 1,1-Dimethylethyl N-(3-(bromomethyl)phenyl)carbamate RefChem:893061 888-325-1

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.93
TPSA
38.33

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
3.4
Consensus LogP
3.6
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

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] H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, and P501

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