基本情報
- 標準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
- 単同位体質量
- 211.0400063
名称と識別子
- 優先名称
- 4'-Chloroacetyl(acetanilide)
- IUPAC
- N-[4-(2-chloroacetyl)phenyl]acetamide
- 現地名
- 4'-アセチルアミノ-ω-クロロアセトフェノン
- 英語名
- 4'-(Chloroacetyl)-acetanilide
- 分子式
- C10H10ClNO2
- 分子量
- 211.64
名称と別名
名称をさらに表示
データベース識別子
- CAS
140-49-8- PubChem CID
- 8805
- DTXSID
DTXSID4020294- ChEMBL
CHEMBL1408847- ChEBI
CHEBI:76355- UNII
- 87IAK033NK
- EC Number
- 205-416-8
- Nikkaji
- J33.442A
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 46.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 222
実験および物理化学的性質
Flash Point
230 °F (NTP, 1992)
110 °C
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]
物理化学的性質
- 融点
- 216 · 216-219 °C(lit.)
- 沸点
- 303 °C · 303°C (rough estimate)
- 比重(密度)
- 1.2414 · 1.2414 (rough estimate)
- 屈折率
- 1.55 · 1.5500 (estimate)
- 闪点
- 110 °C · 110 °C
- 酸解離定数(Pka)
- 14.46 · 14.46±0.70(Predicted)
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 19 ºC
- CAS データベース
- 140 · 140-49-8(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · 4'-(Chloroacetyl)acetanilide (140-49-8)
安全と法規制
GHS分類
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.
危険有害性情報
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)
安全と保護具
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)
毒性情報
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.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AE1050000
- 毒性
- mouse,LD50,oral,1470mg/kg (1470mg/kg),Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. Vol. NCI-E-C-72-3252, Pg. 1973,
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 有毒物質データの
- 140-49-8(Hazardous Substances Data)
化学と産業
用途と製造
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
応用分野
用途有機合成原料。
一般的な説明Odorless yellow-orange solid or brown powder.
サプライヤー29 社
補足説明
定義ChEBI: An alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group.
関連反応
関連ノート
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