6-氟-4H-1,3-苯并二氧-8-羧酸 | 321309-28-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 中文名称: 6-氟-4H-1,3-苯并二氧-8-羧酸
• 英文名称: 6-Fluoro-4H-benzo[1,3]dioxine-8-carboxylic acid
• 英文别名: 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
• CAS: 321309-28-8
• 化学式: C₉H₇FO₄
• mdl: MFCD02681981
• 分子量: 198.151
• InChiKey: HWBALMSPYAUMMB-UHFFFAOYSA-N

物化性质

• 熔点：
  180 °C
• 沸点：
  180-182
• 密度：
  1.466±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099

SDS

Name:	6-Fluoro-4H-1 3-benzodioxine-8-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	321309-28-8

Section 1 - Chemical Product MSDS Name:6-Fluoro-4H-1 3-benzodioxine-8-carboxylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
321309-28-8	6-Fluoro-4H-1,3-benzodioxine-8-carboxy	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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:
Treat symptomatically and supportively.

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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 water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 321309-28-8: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 180 - 182 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H7FO4
Molecular Weight: 198

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 321309-28-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Fluoro-4H-1,3-benzodioxine-8-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 321309-28-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 321309-28-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 321309-28-8 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-氟-4H-1,3-苯并二氧-8-羧酸 、 乙基2-氨基-2-茚满羧酸酯 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以6%的产率得到2-[(6-fluoro-4H-[1,3]benzodioxine-8-carbonyl)-amino]-indan-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  WO2008/151211

  摘要：

  公开号：

文献信息

• [EN] BENZODIAZEPINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] DERIVES DE BENZODIAZEPINE ET COMPOSITIONS PHARMACEUTIQUES LES RENFERMANT
  申请人：ARROW THERAPEUTICS LTD

  公开号：WO2004026843A1

  公开（公告）日：2004-04-01

  Benzodiazepine derivative of formula (I), and pharmaceutically acceptable salts thereof, are found to be active against RSV. Formula (I) Wherein: - R1 represents C1-6 alkyl, aryl or heteroaryl; - R2 represents hydrogen or C1-6 alkyl; - each R3 is the same or different and represents halogen, hydroxy, C1-6 alkyl, C1-6 alkoxy, C1-6 alkylthio C1-6 haloalkyl, C1-6 haloalkoxy, amino, mono(C1-6 alkyl)amino, di(C1-6 alkyl)amino, nitro, cyano, -CO2RI, -CONRIRII, -NH-CO-RI, -S(O)RI, -S(O)2RI, -NH-S(O)2RI, -S(O)NRIRII or -S(O)2NRIRII wherein each RI and RII is the same or different and represents hydrogen or C1-6 alkyl; - n is from 0 to 3; R4 represents hydrogen or C1-6 alkyl; - R6 represents C1-6 alkyl, aryl, heteroaryl, carbocyclyl, heterocyclyl, aryl-(C1-6 alkyl)-, heteroaryl-(C1-6 alkyl)-, carbocyclyl-(C1-6 alkyl)-, heterocyclyl-(C1-6 alkyl)-, aryl-C(O)-C(O)-, heteroaryl-C(O)-C(O)-, carbocyclyl-C(O)-C(O)-, heterocyclyl-C(O)-C(O)- or, -XR6; - X represents -CO-, -S(O)- or -S(0)2-; and - R6 represents C1-6 alkyl, hydroxy, C1-6 alkoxy, C1-6 alkylthio, aryl, heteroaryl, carbocyclyl, heterocyclyl, aryl-(C1-6 alkyl)-, heteroaryl-(C1-6 alkyl)-, carbocyclyl-(C1-6 alkyl)-, heterocyclyl-(C1-6 alkyl)-, aryl-(C 1-6hydroxyalkyl)-, heteroaryl-(C1-6 hydroxyalkyl)-, carbocyclyl-(C1-6 hydroxyalkyl)-, heterocyclyl-(C 1-6 hydroxyalkyl)-, aryl-(C 1-6alkyl)-O-, heteroaryl-(C 1-6alkyl)-O-, carbocyclyl-(C1-6 alkyl)-O-, heterocyclyl-(C1-6 alkyl)-O- or -NRIRII wherein each RI and RII is the same or different and represents hydrogen, C1-6 alkyl, carbocyclyl, heterocyclyl, aryl, heteroaryl, aryl- (C1-6 alkyl)-, heteroaryl-(C1-6 alkyl)-, carbocyclyl-(C1-6 alkyl)- or heterocyclyl-(C1-6 alkyl)-.

  苯二氮卓衍生物的化学式（I）及其药学上可接受的盐被发现对RSV具有活性。化学式（I）其中：- R1代表C1-6烷基，芳基或杂芳基；- R2代表氢或C1-6烷基；- 每个R3相同或不同，代表卤素，羟基，C1-6烷基，C1-6烷氧基，C1-6烷硫基，C1-6卤代烷基，C1-6卤代烷氧基，氨基，单（C1-6烷基）氨基，二（C1-6烷基）氨基，硝基，氰基，-CO2RI，-CONRIRII，-NH-CO-RI，-S(O)RI，-S(O)2RI，-NH-S(O)2RI，-S(O)NRIRII或-S(O)2NRIRII其中每个RI和R...
• [EN] THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS THIAZOLIDINES EN TANT QU'ANTAGONISTES DES RÉCEPTEURS DE L'OREXINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2010004507A1

  公开（公告）日：2010-01-14

  The invention relates to thiazolidine derivatives of the formula (I) wherein A, B, and R1 are as described in the description, to salts, especially pharmaceutically acceptable salts, of such compounds and to their use as medicaments, especially as orexin receptor antagonists.

  这项发明涉及式(I)的噻唑啉衍生物，其中A、B和R1如描述中所述，以及这些化合物的盐，特别是药学上可接受的盐，以及它们作为药物的用途，特别是作为促进睡眠的药物受体拮抗剂。
• Substituted heteroarylamide diazepinopyrimidone derivatives
  申请人：Sanofi-Aventis

  公开号：EP2090579A1

  公开（公告）日：2009-08-19

  A pyrimidone derivative represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein: Y represents two hydrogen atoms, a sulphur atom, an oxygen atom or a C1-2 alkyl group and a hydrogen atom; Z represents a bond, an oxygen atom, a nitrogen atom substituted by a hydrogen atom or a C1-3 alkyl group, a sulphur atom, a methylene group optionally substituted by one or two groups chosen from a C1-6 alkyl group, a hydroxyl group, a C1-6 alkoxy group, a C1-2 perhalogenated alkyl group or an amino group; R1 represents a 2, 3 or 4-pyridine ring or a 2, 4 or 5-pyrimidine ring, the ring being optionally substituted by a C1-6 alkyl group, a C1-6 alkoxy group or a halogen atom; R2 represents a hydrogen atom, a C1-6 alkyl group or a halogen atom; R3 represents a 4-15 membered heterocyclic group, this group being optionally substituted R4 represents a hydrogen atom, a C1-6 alkyl group optionally substituted by 1 to 4 substituents R5 represents a hydrogen atom or a C1-6 alkyl group; and n represents 0 to 3 and their therapeutic use.

  公式（I）表示的嘧啶酮衍生物或其盐，或其溶剂合物或水合物： 其中： Y代表两个氢原子，一个硫原子，一个氧原子或一个C1-2烷基和一个氢原子； Z代表键，一个氧原子，一个氮原子，该氮原子被一个氢原子或一个C1-3烷基，一个硫原子，一个亚甲基基团代替，该亚甲基基团可选择从C1-6烷基，一个羟基，一个C1-6烷氧基，一个C1-2全氟烷基或一个氨基中的一个或两个基团进行取代； R1代表一个2，3或4-吡啶环或一个2，4或5-嘧啶环，该环可选择被一个C1-6烷基，一个C1-6烷氧基或一个卤原子取代；R2代表一个氢原子，一个C1-6烷基或一个卤原子； R3代表一个4-15成员杂环基团，该基团可选择被取代； R4代表一个氢原子，一个C1-6烷基，可选择被1到4个取代基团R5取代，R5代表一个氢原子或一个C1-6烷基；以及 n代表0到3及其治疗用途。
• 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES
  申请人：Aissaoui Hamed

  公开号：US20100016401A1

  公开（公告）日：2010-01-21

  The invention relates to 3-aza-bicyclo[3.1.0]hexane derivatives of formula (I) wherein A, B, n, X, and R 1 are as described in the description, and salts thereof, and their use as orexin receptor antagonists.

  这项发明涉及式(I)的3-aza-双环[3.1.0]己烷衍生物，其中A、B、n、X和R1如描述中所述，以及其盐，以及它们作为促进睡眠的荷尔蒙受体拮抗剂的用途。
• [EN] OXAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS D'OXAZOLIDINE UTILISABLES EN TANT QU'ANTAGONISTES DES RÉCEPTEURS À OREXINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2010038200A1

  公开（公告）日：2010-04-08

  The invention relates to oxazolidine derivatives of the formula (I) wherein A, B, and R1 are as described in the description, to salts, especially pharmaceutically acceptable salts, of such compounds and to their use as medicaments, especially as orexin receptor antagonists.

  这项发明涉及式(I)的噁唑啉衍生物，其中A、B和R1如描述中所述，以及这些化合物的盐，特别是药用上可接受的盐，以及它们作为药物的用途，特别是作为促觉醒素受体拮抗剂。