CAS 98244-48-5 (S)-(+)-3-Bromo-2-methyl-1-propanol (HCID 10986449)

基本情報

CAS: 98244-48-5
標準SMILES: C[C@@H](CO)CBr
InChIKey: KIBOHRIGZMLNNS-SCSAIBSYSA-N
分子式: C4H9BrO
平均分子量: 153.02 g/mol
単同位体質量: 151.98367701

名称と識別子

優先名称: (S)-(+)-3-Bromo-2-methyl-1-propanol
IUPAC: (2S)-3-bromo-2-methylpropan-1-ol
現地名: (S)-(+)-3-ブロモ-2-メチル-1-プロパノール
英語名: (S)-(+)-3-Bromo-2-methyl-1-propanol
分子式: C4H9BrO
分子量: 153.02

名称と別名

98244-48-5(S)-(+)-3-Bromo-2-methyl-1-propanolDTXSID30450756RefChem:70369DTXCID80401576628-633-3KIBOHRIGZMLNNS-SCSAIBSYSA-N(S)-3-Bromo-2-methylpropan-1-ol(2S)-3-bromo-2-methylpropan-1-ol(2S)-3-Bromo-2-methyl-propan-1-ol(S)-3-bromo-2-methyl-1-propanolMFCD00064575

名称をさらに表示

(S)-(+)-3-ブロモ-2-メチル-1-プロパノール3-Bromo-2-Methyl-1-Propanol(S)-3-BROMO-2-METHYL-PROPANOL(2S)-3-Bromo-2-methyl-1-propanol3-Bromo-2-methyl-1-propanolS-form1-Propanol, 3-bromo-2-methyl-, (2S)-(S)-(+)-3-BroMo-2-Methyl-1-propanol 97%(S)-3-Bromo-2-methylpropan-1-ol - [B91950]

(S)-3-bromo-2-methylpropanolSCHEMBL240970(S)-2-methyl-3-bromopropanolBDBM36058(S)-3-Bromo-2-methyl-propan-1-olAKOS015909897AS-60622CS-0101486

データベース識別子

CAS: 98244-48-5
PubChem CID: 10986449
DTXSID: DTXSID30450756
EC Number: 628-633-3
Nikkaji: J1.317.139D

物性

構造計算による物性

XLogP: 1.1
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 6
形式電荷: 0
複雑度: 30.7

物理化学的性質

沸点: 177.5 · 177.5±0.0 °C(Predicted)
比重(密度): 1.461 g/mL · 1.461 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.483(lit.)
闪点: 198 °F · 198 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 14 · 14+-.0.10(Predicted)
BRN: 4738280 · 4738280
InChI: InChI=1S/C4H9BrO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m1/s1
InChIKey: KIBOHRIGZMLNNS-SCSAIBSYSA-N
SMILES: C(O)[C@H](C)CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 9
wgk: 3
ridadr: NA 1993 / PGIII
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用(2S)-3-Bromo-2-methyl-1-propanol is used as a reagent in the preparation of of pyrazolopyrimidinamine derivatives and their tyrosine and phosphinositide kinase inhibitory activity.