uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06706105B2
查看IDENTITY
结构与身份
- 标准SMILES
- CC(=O)Nc1ccc(C(=O)CCl)cc1
- InChIKey
- VMMDOCYDNRLESP-UHFFFAOYSA-N
- 分子式
- C10H10ClNO2
- 平均分子量
- 211.64 g/mol
- 单同位素质量
- 211.0400063
COMPUTED
结构计算性质
- XLogP
- 1.9
- 极性表面积
- 46.2 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 3
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 222
PROPERTIES
实验与物化性质
Density
1.348 (NTP, 1992) - Denser than water; will sink
Solubility
less than 1 mg/mL at 66 °F (NTP, 1992)
Flash Point
230 °F (NTP, 1992)
110 °C
Boiling Point
Decomposes (NTP, 1992)
Melting Point
410.7 to 414.3 °F (NTP, 1992)
Vapor Pressure
less than 0.011 mmHg at 68 °F (NTP, 1992)
Physical Description
4'-(chloroacetyl)acetanilide appears as odorless yellow-orange solid or brown powder. (NTP, 1992)
Yellow-orange or brown odorless solid; [CAMEO] Beige powder; [Aldrich MSDS]
Collision Cross Section
144.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4020294]
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Fire Hazards
This compound is combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include methemoglobinemia.;ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits very toxic fumes of chlorine and nitrogen oxides. It may also emit toxic fumes of aniline, cyanides and phosgene. (NTP, 1992)
Hazards Summary
May induce methemoglobinemia; [CAMEO] No evidence of carcinogenicity in rats or mice; [NTP] An irritant; [Aldrich MSDS]
Reactive Group
Amides and Imides;Halogenated Organic Compounds;Ketones;Amines, Aromatic
Special Reports
DHEW/NCI; Bioassay of 4'-(Chloroacetyl)-acetanilide for Possible Carcinogenicity (1979) Technical Rpt Series No. 177 DHEW Pub No. (NIH) 79-1733
Reactivity Profile
4'-(CHLOROACETYL)ACETANILIDE reacts with oxidizers. (NTP, 1992)
Air and Water Reactions
Insoluble in water.
Hazard Classes and Categories
Skin Irrit. 2 (100%);Eye Irrit. 2 (97.5%);STOT SE 3 (100%)
SAFETY
安全与防护
Fire Fighting
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)
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)
TOXICITY
毒理信息
Adverse Effects
Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Ongoing Test Status
The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=140-49-8]
Carcinogen Classification
4-(Chloroacetyl) acetanilide
TR-177: Bioassay of 4'-(Chloroacetyl)-acetanilide for Possible Carcinogenicity (CASRN 140-49-8) (1979 )
08/31/78
No Evidence
No Evidence
No Evidence
Non-Human Toxicity Excerpts
... Under the conditions of this bioassay, 4'-(chloroacetyl)-acetanilide was not carcinogenic when admin in the diet to Fischer 344 rats or B6C3Fl mice of either sex. ... Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.
National Toxicology Program Studies
... A bioassay for the possible carcinogenicity of 4'-(chloroacetyl)-acetanilide was conducted using Fischer 344 rats and B6C3Fl mice. 4'-(Chloroacetyl)-acetanilide was admin in the feed, at either of two concn, to groups of 50 male and 50 female animals of each species. Twenty animals of each sex and species were placed on test as controls. The high and low dietary concn of 4'-(chloroacetyl)-acetanilide were, respectively, 2,000 and 1,000 ppm for rats and 10,000 and 5,000 ppm for mice. The cmpd was admin for 87 weeks of a 102 wk period in rats and for 90 wk of a 105 wk period in mice. Mice were /sacrificed/ at the end of the last wk of cmpd admin, while rats were observed for 1 wk after cmpd admin ceased. There were no significant positive associations between the concn of 4'-(chloroacetyl)-acetanilide admin and mortality in rats or mice of either sex. Adequate numbers of animals in all groups survived sufficiently long to be at risk from late developing tumors. ... Under the conditions of this bioassay, 4'-(chloroacetyl)-acetanilide was not carcinogenic when admin in the diet to Fischer 344 rats or B6C3Fl mice of either sex. ... Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.
USES
用途与制造
Uses
Used as a chemical intermediate for C.I. solubilised vat yellow 8; [HSDB]
CHEM INT FOR C.I. SOLUBILISED VAT YELLOW 8
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of Manufacturing
DERIVED FROM P-CHLOROANILINE
General Manufacturing Information
Acetamide, N-[4-(2-chloroacetyl)phenyl]-: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
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