2,4-二甲基苄腈 | 68429-53-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,4-二甲基苄腈
• 中文别名: 2,4-二甲基苄基氰化物
• 英文名称: (2,4-dimethylphenyl)acetonitrile
• 英文别名: 2,4-Dimethyl-benzyl-cyanid；2,4-dimethylbenzyl cyanide；2,4-Dimethylphenylacetonitrile；2-(2,4-dimethylphenyl)acetonitrile
• CAS: 68429-53-8
• 化学式: C₁₀H₁₁N
• mdl: MFCD00060298
• 分子量: 145.204
• InChiKey: OOWISQLTVOZJJI-UHFFFAOYSA-N

物化性质

• 沸点：
  85°C 1mm
• 密度：
  0,99 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S23,S26,S36,S37,S39
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3276
• 储存条件：
  2-8°C

SDS

Name:	2 4-Dimethylbenzyl cyanide Material Safety Data Sheet
Synonym:	2,4-Dimethylphenylacetonitril
CAS:	68429-53-8

Section 1 - Chemical Product MSDS Name:2 4-Dimethylbenzyl cyanide Material Safety Data Sheet
Synonym:2,4-Dimethylphenylacetonitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
68429-53-8	2,4-Dimethylbenzyl cyanide		unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 68429-53-8: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Not available.
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H11N
Molecular Weight: 145.2

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 68429-53-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4-Dimethylbenzyl cyanide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 68429-53-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 68429-53-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 68429-53-8 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4-二甲基苄腈 在 sodium 、 一水合肼 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 生成 5-氨基-4-(2,4-二甲基苯基)-3-甲基-吡唑
  参考文献：
  名称：

  The discovery of 4-(3-pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)-pyrazolo-[1,5- a ]-pyrimidine: A corticotropin-releasing factor (hCRF 1 ) antagonist

  摘要：

  Structure-activity relationship studies led to the discovery of 4-(3-pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)-pyrazolo-[1,5-a]-pyrimidine 11-31 (DMP904), whose pharmacological profile strongly supports the hypothesis that hCRF(1) antagonists may be potent anxiolytic drugs. Compound 11-31 (hCRF(1) K-i= 1.0 +/- 0.2 nM (n = 8)) was a potent antagonist of hCRF(1)-coupled adenylate cyclase activity in HEK293 cells (IC50 = 10.0 +/- 0.01 nM versus 10 nM r/hCRF, I? = 8); alpha-helical CRF(9-41) had weaker potency (IC50 = 286 +/- 63 nM, n = 3). Analogue 11-31 had good oral activity in the rat situational anxiety test; the minimum effective dose for 11-31 was 0.3 mg/kg (po). Maximal efficacy (approximately 57% reduction in latency lime in the dark compartment) was observed at this dose. Chlordiazepoxide caused a 72% reduction in latency at 20 mg/kg (po). The literature compound 1 (CP154526-1. 30 mg/kg (po)) was inactive in this lest. Compound 11-31 did not inhibit open-field locomotor activity at 10, 30, and 100 mg/kg (po) in rats. In beagle dogs, this compound (5 mg/kg, iv, po) afforded good plasma levels. The key iv pharmacokinetic parameters were t(1/2), CL and V-d.ss values equal to 46.4 +/- 7.6 h, 0.49 +/- 0.08 L/kg/h and 23.0 +/- 4.2 L/kg, respectively. After oral dosing. the mean C-max, T-max, t(1/2) and bioavailability values were equal to 1260 +/- 290 nM, 0.75 +/- 0.25 h, 45.1 +/- 10.2 h and 33.1%, respectively. The overall rat behavioral profile of this compound suggests that it may be an anxiolytic drug with a low motor side effect Liability. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00271-0
• 作为产物：
  描述：

  间二甲苯 在 盐酸 、 乙醇 作用下， 生成 2,4-二甲基苄腈
  参考文献：
  名称：

  Mutation in Arabidopsis HIT1 locus causing heat and osmotic hypersensitivity

  摘要：

  A mutant strain of Arabidopsis thaliana var. Columbia whose seedling development was 2 to 3 degreesC more sensitive to high temperature inhibition than wild type was isolated. This mutant (hit1, for heat-intolerant) did not show any phenotypic change when grown at 22 degreesC. However, incubation at 37 degreesC for 4 days was determined to be lethal for the mutant but not for wild-type plants. Leaves of wild type respond to high temperature by becoming erect, but by comparison leaves of the hit1 mutant remain horizontal and show a slightly wilty appearance. Furthermore, seedling development in hit1 mutants was more sensitive to osmotic stress imposed by exogenous mannitol (>300 mmol/L). These data imply that HIT1 may be responsible for water status regulation by which plants survive heat stress. Genetic analysis shows that the hit1 phenotype is conditioned by a single recessive, nuclear mutation, and the HIT1 locus was closely linked to the nga280 microsatellite marker on chromosome 1.

  DOI：

  10.1016/s0176-1617(00)80110-8

文献信息

• PDE9 inhibitors for treating cardiovascular disorders
  申请人：Pfizer Inc.

  公开号：US20030195205A1

  公开（公告）日：2003-10-16

  The invention relates to PDE9 inhibitors for treating cardiovascular disorders. Preferred PDE9 inhibitors are compounds of formula I wherein R 1 is H or C 1-6 alkyl, wherein R 1 is attached to either N 1 or N 2 ; R 2 is C 1-6 alkyl optionally substituted by hydroxy or alkoxy; C 3-7 cycloalkyl optionally substituted by alkyl, hydroxy or alkoxy; a saturated 5-6-membered heterocycle optionally substituted by alkyl, hydroxy or alkoxy; het1 or Ar 1 ; R 3 is C 1-6 alkyl optionally substituted by 1 or 2 groups independently selected from: Ar 2 ; C 3-7 cycloalkyl optionally substituted by C 1-6 alkyl; OAr 2 ; SAr 2 ; NHC(O)C 1-6 alkyl; het 2 ; xanthene; and naphthalene. 1

  该发明涉及用于治疗心血管疾病的PDE9抑制剂。首选的PDE9抑制剂是具有以下结构的化合物，其中R1是H或C1-6烷基，其中R1连接到N1或N2中的任一者；R2是C1-6烷基，可选择地被羟基或烷氧基取代；C3-7环烷基，可选择地被烷基、羟基或烷氧基取代；饱和的5-6成员杂环，可选择地被烷基、羟基或烷氧基取代；het1或Ar1；R3是C1-6烷基，可选择地被从Ar2中独立选择的1或2个基团取代；C3-7环烷基，可选择地被C1-6烷基取代；OAr2；SAr2；NHC(O)C1-6烷基；het2；黄酮；和萘。
• Offender Risk and Needs Assessment: Some Current Issues and Suggestions
  作者：Mitchell K. Byrne、Stuart Byrne、Katherine Hillman、Emma Stanley

  DOI：10.1375/bech.18.1.18

  日期：2001.4.1

  Crime impacts upon the community at multiple levels, causing distress and loss for the victims, and feelings of insecurity for the public, as well as adding to the drain on financial resources for governments. This makes the accurate identification of risk of reoffending and the determination of efficacious rehabilitation strategies imperative. Key principles in cognitive and behavioural psychology can contribute to this task. This paper will review the issue of risk assessment and describe the applicability of functional analysis to forensic psychology. Two studies by the authors will be used to illustrate concepts raised in this review. The paper will conclude with a model that may help guide the realistic implementation of detailed individual functional analyses of offenders' behaviour.

  摘要：犯罪对社区造成多层次影响，给受害者带来痛苦和损失，给公众带来不安感，同时增加政府财政资源的消耗。准确识别再犯风险和确定有效的康复策略至关重要。认知和行为心理学的关键原则可以为这一任务做出贡献。本文将审查风险评估问题，并描述功能分析在法庭心理学中的适用性。作者进行的两项研究将用来阐明本文中提出的概念。本文将以一个模型结尾，该模型可能有助于指导对罪犯行为进行详细个体功能分析的现实实施。
• 6-Substituted pyridoindolone derivatives, production and therapeutic use thereof
  申请人：Bourrie Bernard

  公开号：US20070129365A1

  公开（公告）日：2007-06-07

  Compounds of formula: and pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R 1 , R 2 , R 3 , R 4 , and R 5 , have the meanings given in the description; pharmaceutical compositions comprising said compounds; and processes for preparing said compounds and methods of use thereof.

  式的化合物：及其药用可接受的盐、水合物和溶剂合物，其中R1、R2、R3、R4和R5的含义如描述中所给出；包括所述化合物的药物组合物；以及制备所述化合物的方法和使用方法。
• Substituierte Cycloalkylderivate zur Behandlung von Atemswegerkrankungen
  申请人：Boehringer Ingelheim Pharma GmbH & Co.KG

  公开号：EP1595873A1

  公开（公告）日：2005-11-16

  Die vorliegende Erfindung betrifft Verbindungen der Formel 1 worin die Gruppen R1, R2, R3, R4, R5, R6, R7, R8, n, m und X die in den Ansprüchen und in der Beschreibung genannten Bedeutungen haben können, sowie deren Verwendung als Arzneimittel, insbesondere zur Behandlung von entzündlichen und obstruktiven Atemwegserkrankungen.

  本发明涉及公式1的化合物，其中基团R1、R2、R3、R4、R5、R6、R7、R8、n、m和X可以具有在权利要求和描述中提及的含义，以及它们作为药物的用途，特别是用于治疗炎症性和梗阻性呼吸道疾病。
• Method of preparing 2-aryl-3-cyclopentanedione compounds
  申请人：Union Carbide Corporation

  公开号：US04283348A1

  公开（公告）日：1981-08-11

  2-Aryl-1,3-cyclopentanedione compounds and their alkali metal and ammonium salts exhibit outstanding herbicidal and acaricidal activity.

  2-芳基-1,3-环戊二酮化合物及其碱金属和铵盐表现出优异的除草和杀螨活性。

表征谱图