2-甲基二苯甲基氯化物 | 41870-52-4

• 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-甲基二苯甲基氯化物
• 中文别名: 2-(α-氯化苄基)甲苯；1-(氯(苯基)甲基)-2-甲苯；2-甲基二苯基氯化物
• 英文名称: α-phenyl-o-methylbenzyl chloride
• 英文别名: 2-methyl-benzhydryl chloride；2-Methyl-benzhydrylchlorid；2-Methylbenzhydryl chloride；1-[chloro(phenyl)methyl]-2-methylbenzene
• CAS: 41870-52-4
• 化学式: C₁₄H₁₃Cl
• mdl: MFCD00972765
• 分子量: 216.71
• InChiKey: VTZTUKIBJQCCMO-UHFFFAOYSA-N

物化性质

• 熔点：
  40 °C
• 沸点：
  118-119 °C(Press: 1 Torr)
• 密度：
  1.098±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  Xi
• WGK Germany：
  3
• 海关编码：
  2903999090
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P501,P273,P260,P270,P264,P280,P391,P314,P337+P313,P305+P351+P338,P301+P312+P330
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H319,H372,H410
• 储存条件：
  存储条件：2~8°C，需密封保存。

SDS

Revision number: 5
2-Methylbenzhydryl Chloride
SAFETY DATA SHEET

---

Section 1. IDENTIFICATION
2-Methylbenzhydryl Chloride
Product name:


5
Revision number:

---

Section 2. HAZARDS IDENTIFICATION
GHS classification
Not classified
PHYSICAL HAZARDS
HEALTH HAZARDS
Category 2
Skin corrosion/irritation
ENVIRONMENTAL HAZARDS
Category 1
Acute aquatic hazard
Category 1
Long-term aquatic hazard
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Warning
Signal word
Causes skin irritation
Hazard statements
Very toxic to aquatic life
Very toxic to aquatic life with long lasting effects
Precautionary statements:
Avoid release to the environment.
[Prevention]
Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
IF ON SKIN: Gently wash with plenty of soap and water.
[Response]
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.
Collect spillage.
Dispose of contents/container through a waste management company authorized by
[Disposal]
the local government.

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
2-Methylbenzhydryl Chloride
Components:
>98.0%(GC)(T)
Percent:
41870-52-4
CAS Number:
2-(α-Chlorobenzyl)toluene , Chloro(2-methylphenyl)phenylmethane
Synonyms:
C14H13Cl
Chemical Formula:
2-Methylbenzhydryl Chloride

---

Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Get medical advice/attention if you feel unwell.
Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
Skin contact:
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Get medical advice/attention if you feel unwell. Rinse mouth.
Ingestion:
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
from the chemical:
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Be careful not to let it flow into rivers, etc., since adverse effects on the environment
are concerned.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Keep container tightly closed. Store in a refrigerator.
Storage conditions:
Store away from incompatible materials such as oxidizing agents.
Heat-sensitive
Comply with laws.
Packaging material:

---

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.
2-Methylbenzhydryl Chloride

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Solid
Physical state (20°C):
Crystal- Lump
Form:
White - Slightly pale yellow
Colour:
No data available
Odour:
pH: No data available
Melting point/freezing point:40°C
136°C/0.1kPa
Boiling point/range:
No data available
Flash point:
Flammability or explosive
limits:
No data available
Lower:
No data available
Upper:
No data available
Relative density:
Solubility(ies):
No data available
[Water]
[Other solvents]
Methanol
Soluble:

---

Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
products:

---

Section 11. TOXICOLOGICAL INFORMATION
No data available
Acute Toxicity:
Skin corrosion/irritation: No data available
No data available
Serious eye
damage/irritation:
No data available
Germ cell mutagenicity:
Carcinogenicity:
No data available
IARC =
No data available
NTP =
No data available
Reproductive toxicity:

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
No data available
Crustacea:
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobility in soil
No data available
Log Pow:
No data available
Soil adsorption (Koc):
No data available
Henry's Law
constant(PaM3/mol):

---

Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.
2-Methylbenzhydryl Chloride

---

Section 14. TRANSPORT INFORMATION
9: Miscellaneous dangerous goods.
Hazards Class:
3077
UN-No:
Environmentally hazardous substance, solid, n.o.s.
Proper shipping name:
III
Packing group:
Y
Marine pollutant

---

Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基二苯甲基氯化物 在 4-二甲氨基吡啶 、 氢氧化钾 、 lithium aluminium tetrahydride 、 氯化亚砜 、 sodium hydride 、 sodium iodide 作用下， 以 乙醚 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.17h， 生成 1-(3-Chloro-1-phenylpropyl)-2-methylbenzene
  参考文献：
  名称：

  Ring-substituted histaprodifen analogues as partial agonists for histamine H1 receptors: synthesis and structure–activity relationships

  摘要：

  Thirteen racemic benzene ring-substituted analogues of histaprodifen (8a; 2-[2-(3,3-diphenylpropyl)-1H-imidazol-4-yl]ethanamine), a novel lead for potent and selective histamine H-1-receptor agonists, have been prepared from substituted 4,4-diphenylbutyronitriles 5 via cyclization of the corresponding methyl butyrimidates 6 with 2-oxo-4-phthalimido-1-butyl acetate in liquid ammonia, followed by deprotection. Nitriles 5 were accessible by alkylation of either substituted diphenylmethanes with 3-bromopropionitrile or diethyl malonate with substituted 1-chloro-diphenylmethanes and subsequent standard reactions. The title compounds 8 displayed partial agonism on contractile H-1 receptors of the guinea-pig ileum (E-max = 2-98% relative to histamine) and, compared with the endogenous agonist, were endowed with agonist potencies of 4-92%. The meta fluorinated (gc) and meta chlorinated (8f) analogues showed the highest relative potency in this series (95% confidence Limits 85-99% and 78-102%), but did not exceed the value of the lead 8a (99-124%). Compound 8c (2-[2-[3-(3-fluorophenyl)-3-phenylpropyl]-1H-imidazol-4-yl]ethanamine) was a partial agonist at contractile H-1 receptors of the guinea-pig aorta (relative potency 154% vs. 100% for histamine) and at relaxation-mediating endothelial H-1 receptors of the rat aorta (relative potency 556% vs. 100% for histamine) and matched with the functional behaviour of 8a. Agonism observed for each compound was sensitive to blockade by the selective H-1-receptor antagonist mepyramine (pA(2) approximate to 9 (guinea-pig) and pA(2) approximate to 8 (rat aorta)). All histaprodifen analogues 8 stimulated neither histaminergic H-2/H-3, nor cholinergic M-3 receptors. They displayed only low to moderate affinity for these sites (H-2: pD'(2), < 5; H-3/M-3: pA(2) < 6). With regard to the substitution pattern on the benzene ring, there was no correlation between the histaprodifen series and the corresponding derivatives of another selective H-1-receptor agonist, viz. 2-phenylhistamine. (C) 2000 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)00105-7
• 作为产物：
  描述：

  2-甲基二苯甲酮 在 sodium tetrahydroborate 、 氯化亚砜 作用下， 以 乙醇 为溶剂， 生成 2-甲基二苯甲基氯化物
  参考文献：
  名称：

  3'-Chloro-3α-（二苯基甲氧基）托烷，而不是4'-chloro-3α-（二苯基甲氧基）托烷产生可卡因样的行为特征。

  摘要：

  通常，邻位取代的类似物在结合和抑制多巴胺转运蛋白上的作用均不如苄索平或其他被芳基取代的同系物强。还测试了类似物在去甲肾上腺素和血清素转运蛋白以及毒蕈碱m1受体上的结合。本研究中没有化合物与去甲肾上腺素或5-羟色胺转运蛋白具有高亲和力，但均与毒蕈碱型m1受体具有高亲和力（K1 = 0.41-2.52 nM）。有趣的是，3'-chloro-3α-（二苯基甲氧基）托烷（5c）在受过训练可从盐水中区分10 mg / kg可卡因的动物中产生类似可卡因的作用，不像其4'-Cl同系物和所有先前评估过的苄索平类似物。

  DOI：

  10.1021/jm950782k

文献信息

• Application of ¹³C NMR Spectroscopy and ¹³C-Labeled Benzylammonium Salts to the Study of Rearrangements of Ammonium Benzylides
  作者：Tadeusz Zdrojewski、Andrzej Jończyk

  DOI：10.1021/jo961231k

  日期：1998.2.1

  Ylides generated from N-(cyanomethyl)-N,N-dimethyl-N-[alpha-(trimethylsilyl)benzyl]ammonium chloride (4) and fluoride anion afford the products of [1,2] shift 11 and [2,3] shift 13. Formation of product 13 shows that, in the presence of water from TBAF, rearrangements and [1,3]H shift in ylide intermediates become competitive processes. The reaction of N-benzyl-N,N-dimethyl-N-[alpha-(trimethylsilyl)benzyl]ammonium

  由N-（氰基甲基）-N，N-二甲基-N- [α-（三甲基甲硅烷基）苄基]氯化铵（4）和氟化物阴离子产生的叶立德提供[1,2]位移11和[2,3]的产物转变13。产物13的形成表明，在TBAF中存在水的情况下，叶立德中间体的重排和[1,3] H转变成为竞争过程。N-苄基-N，N-二甲基-N- [α-（三甲基甲硅烷基）苄基]溴化铵（5）和（13）C标记的（在苄基碳上）盐5的反应，得到10、14的混合物和15分别是[1,4]，[1,2]和[2,3]重排的乘积。衍生自盐5的产物的（13）C NMR光谱排除了叶立德9a（+-）（）中的[1,3] H位移。由N-苄基-N，N-二甲基-N-[（二甲基苯基甲硅烷基）甲基]溴化铵（6）（在（13）C中的苄基碳富集）和n-BuLi产生的酰基化物重排显示N，N-二甲基-2-[[（二甲基苯基甲硅烷基）甲基]苄胺（20）不是通过[1,4]移位形成的，而是通过甲硅烷基甲基化物中的[2
• N-alkyleneiminoalkyl-dicarboximides as antiallergics and antiasthmatics
  申请人：Ciba-Geigy Corporation

  公开号：US04261990A1

  公开（公告）日：1981-04-14

  N-(diphenylmethoxy-mono- or bicyclic-alkyleneiminoalkyl)-dicarboximides, e.g. those of the formula ##STR1## A=aliphatic or cycloaliphatic radical R,R'=H, alkyl, halogen or CF.sub.3 R"=H or both are ethylene q=2-4 and salts thereof are antiallergics and antiasthmatics.

  N-（二苯甲氧基-单环或双环烷基亚氨基烷基）-二酰亚胺，例如以下公式：##STR1## A=脂肪或环脂肪基基团 R，R'=氢，烷基，卤素或CF.sub.3 R"=氢或两者都是乙烯 q=2-4，其盐是抗过敏和抗哮喘药物。
• Transition‐Metal‐Free Synthesis of Polyfluoro‐Polyarylmethanes via Direct Cross‐Coupling of Polyfluoroarenes and Benzyl Chlorides
  作者：Yu Zhou、Dandan Hu、Yuting Zhang、Qiyou Cen、Zhi‐Bing Dong、Jun‐Qi Zhang、Hongjun Ren

  DOI：10.1002/chem.202203427

  日期：——

  polyfluoroarenes with Grignard reagent was developed. A variety of polyfluoro di-, tri-, and even tetr-arylmethanes was efficiently prepared with good to excellent yields in the presence of Mg turnings via a one-pot procedure.

  开发了多氟芳烃与格氏试剂的一般C(sp 2 )−C(sp 3 ) 交叉偶联反应。在镁屑存在的情况下，通过一锅法高效制备了多种多氟二芳基、三芳基甚至四芳基甲烷，收率非常好。
• Isocyanates aromatiques halogénés ou leurs mélanges, à structure diphénylméthane
  申请人：ELF ATOCHEM S.A.

  公开号：EP0092454A1

  公开（公告）日：1983-10-26

  isocyanates aromatiques halogénés à structure dissymétrique méthyl diphénylméthane ou polyméthyldiphénylméthane de formule: avec X = Cl, Br n =1,2 x = 0, 1, 2 y = 1,2 z =1,2 l'un des groupements R1, R2, R3, R4 étant un groupement NCO, les autres étant des atomes d'hydrogène. Ces isocyanates sont obtenus par nitration, hydrogénation puis phosgénation d'isomères aromatiques halogénés. Il sont utilisables dans la fabrication des polyuréthannes.

  卤代芳香族异氰酸酯，其不对称的甲基二苯基甲烷或多甲基二苯基甲烷结构式为 与 X = Cl, Br n =1,2 x = 0, 1, 2 y = 1,2 z =1,2 R1、R2、R3、R4 中的一个基团为 NCO 基团，其他基团为氢原子。 这些异氰酸酯是通过对卤代芳香族异构体进行硝化、氢化和光固化而得到的。 它们可用于制造聚氨酯。
• Norris; Blake, Journal of the American Chemical Society, 1928, vol. 50, p. 1811
  作者：Norris、Blake

  DOI：——

  日期：——