2-methylpropan-2-ol;zirconium | 2081-12-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机锆
• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methylpropan-2-ol;zirconium
• CAS: 2081-12-1
• 化学式: C16H40O4Zr
• 分子量: 387.71
• InChiKey: WRMYASGYMABHCC-UHFFFAOYSA-N

物化性质

• 熔点：
  3°C
• 沸点：
  81 °C/3 mmHg (lit.)
• 密度：
  0.985 g/mL at 25 °C (lit.)
• 闪点：
  185 °F
• 暴露限值：
  ACGIH: TWA 5 mg/m3; STEL 10 mg/m3NIOSH: IDLH 25 mg/m3; TWA 5 mg/m3; STEL 10 mg/m3
• 稳定性/保质期：

  避免与氧化物接触，因为这可能导致危险的分解产物：一氧化碳和二氧化碳。

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  80.9
• 氢给体数：
  4
• 氢受体数：
  4

安全信息

• TSCA：
  No
• 危险等级：
  3
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2909199090
• 包装等级：
  III
• 危险类别：
  3
• 危险品运输编号：
  1993
• 危险标志：
  GHS07
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338
• 储存条件：
  储存地点应远离氧化剂，密封容器并存放在阴凉、干燥处。

SDS

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Section 1: Product Identification
Chemical Name: Zirconium (IV) t-butoxide, 99%
CAS Registry Number: 2081-12-1
Formula: Zr(OC4H9)4
EINECS Number:
Chemical Family: metal alkoxide
Synonym: zirconium t-butylate; t-butanol, zirconium salt.

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title Compound 2081-12-1 100% 5mg/m3 (as Zr) 5mg/m3 (as Zr)

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Section 3: Hazards Identification
Emergency Overview: Irritating to the respiratory tract, skin and eyes. May be harmful if swallowed.
Primary Routes of Exposure: Inhalation, ingestion, contact with skin and eyes.
Eye Contact: Causes slight to mild irritation of the eyes
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: Irritating to skin, eyes and respiratory tract.
Ingestion: Ingestion may cause gastrointestinal distress, nausea, vomiting and headache.
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
No data is available for this product. In animal studies, t-butanol in high doses has acted as a reproductive
Chronic Health Affects:
effector.
NTP: No
IARC: No
OSHA: No

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SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with soap and water. Remove contaminated clothes if necessary. Seek medical
Skin Exposure:
assistance if irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Ingestion: Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious).

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SECTION 5: Fire Fighting Measures
Flash Point: 185 °F
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: carbon dioxide, dry powder or foam
If involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure self-contained
Special Fire Fighting Procedures:
breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit toxic organic fumes and zirconia dust.
Decomposion Products:
Unusual Fire or Explosion Hazards: Combustible. No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Avoid contact with water. Small spills may be adsorbed into diatomaceous earth, sand, or other suitable
Spill and Leak Procedures:
adsorbent, and swept up.

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SECTION 7: Handling and Storage
Store in a tightly sealed container in a dry place. If container is left open, product may adsorb moisture from
Handling and Storage:
the atmosphere and release t-butanol vapor.

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SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves.
Ventilation: Material may form a vapor upon exposure to air. if possible, handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: Material may form a vapor upon exposure to air. if possible, handle the material in an efficient fume hood.
Additional Protection: No additional protection required.

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SECTION 9: Physical and Chemical Properties
Color and Form: slightly yellow liq.
Molecular Weight: 383.68
Melting Point: no data
Boiling Point: 90°C /5 mm
Vapor Pressure: no data
Specific Gravity: 0.96
Odor: sweet odor
Solubility in Water: reacts with water

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SECTION 10: Stability and Reactivity
Stability: moisture sensitive liquid, (store cold)
Hazardous Polymerization: no hazardous polymerization
Conditions to Avoid: contact with moisture
Incompatibility: halogens
Decomposition Products: Carbon dioxide, carbon monoxide, organic vapors, and metal oxides and carbonates.

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SECTION 11: Toxicological Information
No information available in the RTECS files. t-butanol, hydrolysis product: skin (rbt) Draize: 500 ul/24h mild;
RTECS Data: eye (rbt) Draize 100 ul/24h: severe; oral (rat) LD50: 2743 mg/kg; inhalation (rat) LC50: >10000 ppm/4h;
Intraperitoneal (mouse) LD50: 399 mg/kg. oral (rbt) LD50: 3559 mg/kg; inhalation (rat) TCLo (reprod): 2000.
Carcinogenic Effects: No data available
Mutagenic Effects: No data available
Tetratogenic Effects: No data available

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SECTION 12: Ecological Information
Ecological Information: No information available

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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SECTION 14: Transportation
Shipping Name (CFR): Non-hazardous
Hazard Class (CFR): NA
Additional Hazard Class (CFR): NA
Packaging Group (CFR): NA
UN ID Number (CFR): NA
Shipping Name (IATA): Non-hazardous
Hazard Class (IATA): NA
Additional Hazard Class (IATA): NA
Packaging Group (IATA): NA
UN ID Number (IATA): NA

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SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory.
SARA (Title 313): Title compound not listed.
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

叔丁醇锆(IV)可用来合成手性的N-叔丁基亚磺酰基三氟甲基酮亚胺。