氯甲酸正庚酯 | 33758-34-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 氯甲酸正庚酯
• 中文别名: 氯甲酸庚酯
• 英文名称: n-heptyl chloroformate
• 英文别名: heptyl chloroformate；chloroformic acid n-heptyl ester；Carbonochloridic acid, heptyl ester；heptyl carbonochloridate
• CAS: 33758-34-8
• 化学式: C₈H₁₅ClO₂
• 分子量: 178.659
• InChiKey: SATRZZYUXUGZIE-UHFFFAOYSA-N

物化性质

• 沸点：
  71 °C / 7mmHg
• 密度：
  1
• 溶解度：
  可溶于氯仿（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  11
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1/8
• 危险品标志：
  C,Xn
• 安全说明：
  S16,S26,S36/37/39,S45
• 危险类别码：
  R10
• 危险品运输编号：
  3277
• 包装等级：
  II
• 危险类别：
  8,6.1
• 危险性防范说明：
  P210,P261,P264,P270,P271,P280,P301+P310+P330,P301+P330+P331,P303+P361+P353,P304+P340+P310,P305+P351+P338+P310,P361+P364,P370+P378,P403+P233,P403+P235,P405,P501
• 危险性描述：
  H227,H301+H311+H331,H314
• 储存条件：
  存放于惰性气体中，并避免接触湿气（以免发生分解）。

SDS

Heptyl Chloroformate Revision number: 1
SAFETY DATA SHEET

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Section 1. BASE INFORMATION
Product name: Heptyl Chloroformate

Revision number: 1

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Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS
Flammable liquids Category 4
Category 1
Corrosive to metals
HEALTH HAZARDS
Category 2
Acute toxicity (Oral)
Acute toxicity (Dermal) Category 2
Category 2
Acute toxicity (Inhalation)
Skin corrosion/irritation Category 1B
Category 1
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements
Pictograms or hazard symbols
Danger
Signal word
Hazard statement Combustible liquid
May be corrosive to metals
Fatal by inhalation, in contact with skin and if swallowed
Causes severe skin burns and eye damage
Precautionary statements
Keep away from flames and hot surfaces.
[Prevention]
Keep only in original container.
Do not breathe.
Do not get in eyes, on skin, or on clothing.
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear respiratory protection.
Wear protective gloves and eye/face protection.
Heptyl Chloroformate

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Section 2. HAZARDS IDENTIFICATION
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Immediately call a POISON CENTER or doctor/physician.
IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
mouth.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Remove/Take off immediately all contaminated clothing.
Wash contaminated clothing before reuse.
Immediately call a POISON CENTER or doctor/physician.
Absorb spillage to prevent material damage.
[Storage] Store in a well-ventilated place. Keep container tightly closed.
Store locked up.
Dispose of contents/container through a waste management company authorized by
[Disposal]
the local government

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
Component(s): Heptyl Chloroformate
Percent: >98.0%(GC)(T)
CAS Number: 33758-34-8
Synonyms: Chloroformic Acid Heptyl Ester
Chemical Formula: C8H15ClO2

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Immediately call a POISON CENTER or doctor/physician.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing.Immediately call a POISON CENTER or
doctor/physician.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, carbon dioxide.
media:
Extinguishing media not to Water
be used:
Specific hazards: Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
Specific methods: 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.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use extra personal protective equipment (self-contained breathing apparatus). Keep
protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Heptyl Chloroformate

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Section 6. ACCIDENTAL RELEASE MEASURES
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.
Prevention of secondary Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
hazards: devices should be prepared in case of a fire. Use spark-proof tools and explosion-
proof equipment.

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Section 7. HANDLING AND STORAGE
Handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapor or mist. Keep away from flames and hot surfaces. Take
measures to prevent the build up of electrostatic charge. Use explosion-proof
equipment. Wash hands and face thoroughly after handling.
Use a closed system, ventilation.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
May develop pressure. Open carefully.
Use corrosive resistant equipment.
Storage
Storage conditions: Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Store under inert gas.
Protect from moisture.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Law is followed. Keep only in original container.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Impervious gloves.
Hand protection:
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: clear
Colorless - Almost colorless
Color:
Odor: No data available
pH: No data available
Melting point/freezing point:No data available
71 °C/0.9kPa
Boiling Point/Range:
Flash Point: No data available
Explosive limits
Lower: No data available
No data available
Upper:
Density: 1.00
No data available
Solubility:

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Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: Decomposes in contact with water and liberates toxic gases.
Conditions to avoid: Moisture-sensitive
Incompartible materials: oxidizing agents
Heptyl Chloroformate

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Section 10. STABILITY AND REACTIVITY
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
Products:

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

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

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

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Section 14. TRANSPORT INFORMATION
Hazards Class: 6.1: Toxic substance.
8: Corrosive.
Subsidiary risk:
UN-No: 3277
Chloroformates, toxic, corrosive, n.o.s.
Proper shipping name:
Packing group: II

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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  氯甲酸正庚酯 在 N,N-二甲基甲酰胺 作用下， 以83%的产率得到1-氯庚烷
  参考文献：
  名称：

  Dimethylformamide-catalyzed decarboxylation of alkyl chloroformates. A synthesis of primary alkyl chlorides

  摘要：

  DOI：

  10.1021/jo00163a047
• 作为产物：
  描述：

  正庚醇 、 三光气 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以84.6%的产率得到氯甲酸正庚酯
  参考文献：
  名称：

  Shi, Haibo; Hu, Weixiao; Sun, Yaquan, Journal of Chemical Research, 2004, # 10, p. 708 - 709

  摘要：

  DOI：

文献信息

• [EN] INHIBITORS OF NOROVIRUS AND CORONAVIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DE NOROVIRUS ET DE CORONAVIRUS
  申请人：COCRYSTAL PHARMA INC

  公开号：WO2021206876A1

  公开（公告）日：2021-10-14

  Compounds of Formula (I) and methods of inhibiting the replication of viruses in a biological sample or patient, of reducing the amount of viruses in a biological sample or patient, and of treating a virus infection in a patient, comprising administering to said biological sample or patient an effective amount of a compound represented by Formula (I), a compound of Table A or B or a pharmaceutically acceptable salt thereof.

  公式（I）化合物及抑制生物样本或患者中病毒复制、减少生物样本或患者中病毒数量、以及治疗患者病毒感染的方法，包括向所述生物样本或患者投与由公式（I）表示的化合物、表A或B中的化合物或其药用可接受盐的有效量。
• 用于抗病毒治疗的被取代的N4-羟基胞苷衍 生物及其前药
  申请人：常州安蒂卫生物科技有限公司

  公开号：CN111548384B

  公开（公告）日：2021-04-27

  本发明涉及具有式I结构的被取代的N4‑羟基胞苷衍生物、前药及其药物组合物，以及使用该组合物用于治疗病毒感染的方法，所述式I结构的被取代的N4‑羟基胞苷衍生物结构为：本发明所述药物组合物用于制备治疗副粘液病毒科、正粘液病毒科、冠状病毒科和丝状病毒科病毒，特别是制备治疗新型冠状病毒(COVID‑19或SARS‑Cov‑2)和流感病毒感染的药物，所述药物组合物具有代谢稳定性高、口服吸收性高、生物利用度高、清除率高、肺分布高、广谱低毒、心脏毒性低等优点。
• Disubstituted bicyclic heterocycles, the preparations and the use
  申请人：Boehringer Ingelheim Pharma KG

  公开号：US06087380A1

  公开（公告）日：2000-07-11

  New disubstituted bicyclic heterocycles of general formula R.sub.a --A--Het--B--Ar--E (I) Compounds of the above general formula I, wherein E denotes an R.sub.b NH--C(.dbd.NH)-- group, have valuable pharmacological properties, particularly a thrombin-inhibiting effect and the effect of prolonging thrombin time, and those wherein E denotes a cyano group, are valuable intermediates for preparing the other compounds of general formula I. Exemplary compounds of formula I are: (a) 1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-phenyl-N-(2-hydroxycarbonylethyl)-amide, (b) 1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(hydroxycarbonylmethyl)-amide, (c) 1-Methyl-2-[N-(4-amidino-2-methoxy-phenyl)-aminomethyl]-benzimidazol-5-yl- carboxylic acid-N-(2-pyridyl)-N-(hydroxycarbonylmethyl)-amide, and (d) 1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]aminomethyl]-benzimid azol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide.

  新的二取代杂环化合物的一般公式为R.sub.a --A--Het--B--Ar--E（I）。上述一般公式I的化合物中，E代表一个R.sub.b NH--C(.dbd.NH)--基团，具有有价值的药理特性，特别是抑制凝血酶的作用和延长凝血酶时间的作用，其中E代表氰基的化合物是制备一般公式I其他化合物的有价值中间体。公式I的示例化合物包括：（a）1-甲基-2-[N-(4-氨基苯基)-氨甲基]-苯并咪唑-5-基-羧酸-N-苯基-N-(2-羟基羰基乙基)-酰胺，（b）1-甲基-2-[N-(4-氨基苯基)-氨甲基]-苯并咪唑-5-基-羧酸-N-(2-吡啶基)-N-(羟基羰基甲基)-酰胺，（c）1-甲基-2-[N-(4-氨基-2-甲氧基苯基)-氨甲基]-苯并咪唑-5-基-羧酸-N-(2-吡啶基)-N-(羟基羰基甲基)-酰胺，和（d）1-甲基-2-[N-[4-(N-己氧羰胺基)苯基]氨甲基]-苯并咪唑-5-基-羧酸-N-(2-吡啶基)-N-(2-乙氧羰基乙基)酰胺。
• [EN] N4-HYDROXYCYTIDINE AND DERIVATIVES AND ANTI-VIRAL USES RELATED THERETO<br/>[FR] N4-HYDROXYCYTIDINE, SES DÉRIVÉS ET UTILISATIONS ANTI-VIRALES
  申请人：UNIV EMORY

  公开号：WO2016106050A1

  公开（公告）日：2016-06-30

  This disclosure relates to N4-hydroxycytidine derivatives, compositions, and methods related thereto. In certain embodiments, the disclosure relates to the treatment and prophylaxis of viral infections.

  这项披露涉及N4-羟基胞嘧啶衍生物、组合物以及相关方法。在某些实施方式中，该披露涉及治疗和预防病毒感染。
• [EN] N4-HYDROXYCYTIDINE AND DERIVATIVES AND ANTI-VIRAL USES RELATED THERETO<br/>[FR] N4-HYDROXYCYTIDINE ET DÉRIVÉS ET LEURS UTILISATIONS ANTI-VIRALES
  申请人：UNIV EMORY

  公开号：WO2017156380A1

  公开（公告）日：2017-09-14

  This disclosure relates to certain N4-hydroxycytidine derivatives, compositions, and methods related thereto. In certain embodiments, the disclosure relates to the treatment or prophylaxis of a Zika virus infection.

  这项披露涉及某些N4-羟基胞嘧啶衍生物，相关组合物和方法。在某些实施例中，该披露涉及治疗或预防寨卡病毒感染。

表征谱图