4-氯茴香硫醚

4-氯茴香硫醚 基本信息
CAS号 123-09-1 分子式 C7H7ClS
分子量 158.64800 精确质量 　157.99600
PSA 　25.30000 LogP 　3.06190
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
123-09-1
3D弹球模型：
立即前往扯扯看
分子式：
C7H7ClS
分子量：
158.64800
中文名称：
4-氯茴香硫醚
英文名称：
4-Chlorothioanisole
中文别名：
4-氯茴香硫醚;
4-氯苯基甲基硫醚;
对氯茴香硫醚;
4-氯苯甲硫醚;
4-氯硫代苯甲醚
英文别名：
4-Chlorothioanisole;
4-Chlorophenyl Methyl Sulfide;
1-Chloro-4-(methylthio)benzene;
1-chloro-4-methylsulfanylbenzene
精确分子量/精确质量：
157.99600
极性分子表面积/PSA：
25.30000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00013643
EINECS：
204-600-5
PubChem：
24878958
InChI：
InChI=1/C7H7ClOS/c1-9-6-2-4-7(10-8)5-3-6/h2-5H,1H3

物化性质展开↓

密度：
1.22 g/mL at 25 °C(lit.)
沸点：
168-169 °C(lit.)
闪点：
229 °F
折射率：
n20/D 1.598(lit.)
蒸汽压：
0.001mmHg at 25°C
稳定性相关：

一、性质：该品为无色液体。

其它信息：

1. 沸点：168-169℃
2. 熔点：167-169℃

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2930909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
安全说明：
S23-S26-S36/37/39
RTECS号：
WQ3840000
安全标志：
S23:不要吸入蒸汽。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

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    4-氯茴香硫醚

  • 24702-28-1

    (NZ)-N-[(4-chlorophenyl)-methyl-$l^{4}-sulfanylidene]-4-methylbenzenesulfonamide

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    ~98%

  • 123-09-1

    4-氯茴香硫醚

化学图谱

  1. 4-氯茴香硫醚红外图谱(IR1)

  2. 4-氯茴香硫醚质谱(MS)

  3. 4-氯茴香硫醚核磁图(13CNMR)

  4. 4-氯茴香硫醚核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WQ3840000
CHEMICAL NAME :
Sulfide, p-chlorophenyl methyl
CAS REGISTRY NUMBER :
123-09-1
BEILSTEIN REFERENCE NO. :
2041509
LAST UPDATED :
199701
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C7-H7-Cl-S
MOLECULAR WEIGHT :
158.65
WISWESSER LINE NOTATION :
GR DS1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Behavioral - food intake (animal) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: 1000(Sp Iss 1),32,1980
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5630 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
672 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1050 mg/kg/28D-C
TOXIC EFFECTS :
Behavioral - food intake (animal) Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3413 mg/kg/91D-C
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Blood - normocytic anemia
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
27300 mg/kg/91D-C
TOXIC EFFECTS :
Behavioral - food intake (animal) Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
15120 mg/kg/28D-C
TOXIC EFFECTS :
Liver - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
JACTDZ Journal of the American College of Toxicology. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1-12, 1982-1993. Discontinued. Volume(issue)/page/year: 12,377,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
280 mg/kg/14D-C
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD-A082-824
毒理学数据：

1、皮肤/眼睛刺激：兔子眼睛标准德雷兹染眼实验：100mg 对眼睛有轻微的刺激作用。

2、急性毒性：大鼠经口LD50：400mg/kg

大鼠皮肤LDL0：5630mg/kg

小鼠经口LD5O：672mg/kg

3、其他多剂量毒性：大鼠经口TDLO：1050mg/kg/28D-C

大鼠经口TDLO：3413mg/kg/91D-C

小鼠经口TDLO：27300mg/kg/91D-C

小鼠经口TDLO：15120mg/kg/28D-C

猴子经口TDLO：280mg/kg/14D-C

MSDS 展开↓

Name: 4-Chlorophenyl methyl sulfide 98% Material Safety Data Sheet
Synonym: 4-Chlorothioanisol
CAS: 123-09-1
Section 1 - Chemical Product   MSDS Name:4-Chlorophenyl methyl sulfide 98% Material Safety Data Sheet
Synonym:4-Chlorothioanisol
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
123-09-1 4-Chlorophenyl methyl sulfide 204-600-5
Hazard Symbols: XN
Risk Phrases: 22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.
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:
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 extinguishing media most appropriate for the surrounding fire.
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.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 123-09-1: 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.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: Clear colourless liquid
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 168 - 169 deg C @ 760mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 229 deg F ( 109.44 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.2145g/cm3 @ 20C
Molecular Formula: C7H7ClS
Molecular Weight: 158.562
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 123-09-1: WQ3840000 LD50/LC50:
CAS# 123-09-1: Draize test, rabbit, eye: 100 mg Mild; Oral, mouse: LD50 = 672 mg/kg; Oral, rat: LD50 = 400 mg/kg.
Carcinogenicity:
4-Chlorophenyl methyl sulfide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 123-09-1: No information available.
Canada
CAS# 123-09-1 is listed on Canada's NDSL List.
CAS# 123-09-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 123-09-1 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2930909090

概述：
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

五、分子性质数据：

1、   摩尔折射率：44.21

2、   摩尔体积（m3/mol）：131.4

3、   等张比容（90.2K）：333.1

4、   表面张力（dyne/cm）：41.2

5、   极化率（10-24cm3）：17.52

计算化学数据

1.疏水参数计算参考值（XlogP）:3.1

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积25.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:77

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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