基本情報
- CAS
1522-92-5- 標準SMILES
OCC(CBr)(CBr)CBr- InChIKey
QEJPOEGPNIVDMK-UHFFFAOYSA-N- 分子式
- C5H9Br3O
- 平均分子量
- 324.84 g/mol
- 単同位体質量
- 321.82035121
概要
3-bromo-2,2-bis(bromomethyl)propanol is a white solid. (NTP, 1992)
名称と識別子
- 優先名称
- Pentaerythritol tribromide
- IUPAC
- 3-bromo-2,2-bis(bromomethyl)propan-1-ol
- 現地名
- ペンタエリトリトールトリブロミド
- 英語名
- 3-Bromo-2,2-bis(bromomethyl)propanol
- 分子式
- C5H9Br3O
- 分子量
- 324.84
名称と別名
名称をさらに表示
データベース識別子
- CAS
1522-92-5、36483-57-5- PubChem CID
- 15206
- DTXSID
DTXSID9024641- ChEMBL
CHEMBL1497987- UNII
- 8HZ2FQ3KUC
- EC Number
- 622-370-8
- Nikkaji
- J111.581B
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 20.2 Ų
- 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
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 64.3
実験および物理化学的性質
Physical Description
3-bromo-2,2-bis(bromomethyl)propanol is a white solid. (NTP, 1992)
Liquid; CBI; Dry Powder
物理化学的性質
- 融点
- 64 · 64-66°C
- 沸点
- 131 °C · 131 °C / 2.5mmHg
- 比重(密度)
- 2.192 · 2.192±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(可溶)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 13.73 · 13.73±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- 水溶解度
- 不溶性 (<0.1 g/100 mL at 21.5 °C)
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
- InChIKey
- QEJPOEGPNIVDMK-UHFFFAOYSA-N
- SMILES
- C(O)C(CBr)(CBr)CBr
- CAS データベース
- 1522 · 1522-92-5(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · 3-Bromo-2,2-bis(bromomethyl)propanol (1522-92-5)
化学的性質
化学的特性white solid
安全と法規制
GHS分類
GHS Classification
Danger
H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Warning
H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Hazard Traits - Hazard Trait Undefined
1-Propanol, 2,2-dimethyl-, tribromo deriv. is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 2,2-dimethyl-, tribromo deriv. are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1-Propanol, 2,2-dimethyl-, tribromo deriv.: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
A brominated alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Hazard Classes and Categories
Eye Irrit. 2A (97.7%)
Serious eye damage/eye irritation - Category 1
Serious eye damage/eye irritation - Category 1
Carc. 1B
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- rtecs
- UA7410000
- hs_code
- 2905599890
- risk_code
- 20/21/22-36/37/38
- 化審法
- (2)-2002
- safety_code
- 26-36/37/39
化学と産業
用途と製造
General Manufacturing Information
Plastics Material and Resin Manufacturing
1-Propanol, 2,2-dimethyl-, tribromo deriv.: ACTIVE
応用分野
使用Tribromoneopentanol is an brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals.
一般的な説明White solid.
上流・下流製品情報
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