기본 정보
- 표준 SMILES
O=c1[nH]c2ccccc2c(=O)o1- InChIKey
TXJUTRJFNRYTHH-UHFFFAOYSA-N- 분자식
- C8H5NO3
- 평균 분자량
- 163.13 g/mol
- 단동위원소 질량
- 163.02694302
개요
structure given in first source
이름 및 식별자
- 우선 이름
- Isatoic Anhydride
- IUPAC
- 1H-3,1-benzoxazine-2,4-dione
- 현지명
- 아이사토산 무수물
- 영어명
- Isatoic Anhydride
- 분자식
- C8H5NO3
- 분자량
- 163.13
이름 및 동의어
Isatoic anhydride118-48-92H-3,1-Benzoxazine-2,4(1H)-dioneISATOIC ACID ANHYDRIDE4H-3,1-Benzoxazine-2,4(1H)-dioneN-Carboxyanthranilic anhydrideDTXSID60269553,1-Benzoxazine-2,4(1H)-dioneAnthranilic acid, N-carboxy-, cyclic anhydrideBenzoic acid, 2-(carboxyamino)-, cyclic anhydrideR8TFA74Y4U2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
이름 더 보기
아이사토산무수물아이사토산 무수물1H-BENZO[D][1,3]OXAZINE-2,4-DIONEIsatoic2-(carboxyamino)-benzoicacicyclicanhydrideBENZOXAZINEDIONE4H-3Isatoic Ac4(1H)-dione
1,2-dihydro-3,1-benzoxazine-2,4-dioneNSC-295551h-benz(d)(1,3)oxazine-2,4-dioneNSC-104662DTXCID9069552,4-dioxo-1,2-dihydro-4h-3,1-benzoxazineRefChem:791499204-255-0
데이터베이스 식별자
- CAS
118-48-9- PubChem CID
- 8359
- DTXSID
DTXSID6026955- ChEMBL
CHEMBL1235999、CHEMBL346059- UNII
- R8TFA74Y4U
- EC Number
- 204-255-0
- Nikkaji
- J5.526C
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 55.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic
SpringerMaterials PropertiesChemical shift
Color/Form
PRISM FROM ALC OR GLACIAL ACETIC ACID; CRYSTALS FROM ALCOHOL OR DIOXANE
TAN POWDER
SolubilityMISCIBLE IN WATER, HOT ALC, AND ACETONE; INSOL IN ETHER, BENZENE, AND CHLOROFORM
Melting Point243 °C WITH DECOMPOSITION
Physical Description
Dry Powder
Tan solid; [Hawley] Grey powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 233 °C · 233 °C (dec.) (lit.)
- 끓는 점
- 290.19 °C · 290.19°C (rough estimate)
- 밀도
- 1 · 1,52 g/cm3
- 증기 밀도
- 5.6 · 5.6 (vs air)
- 굴절률
- 1.551 · 1.5510 (estimate)
- 인화점
- 308 °C · 308 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.3 g/L · 0.3g/L
- 산도 계수 (pKa)
- 11.06 · 11.06±0.20(Predicted)
- 물리적 상태
- 가루
- 색상
- 베이지에서 브라운까지
- 수용성
- 물에서 분해되다
- BRN
- 136786 · 136786
- InChI
- 1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
- InChIKey
- TXJUTRJFNRYTHH-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2C(=O)O1
- LogP
- 0.978 · 0.978 (est)
- NIST
- Isatoic anhydride(118-48-9)
- EPA
- 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione (118-48-9)
화학적 성질
BEIGE TO BROWN POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 5.2% (11 of 210) of reports.
Warning
H317 (94.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
유해성 정보
Regulatory Information
Chemical: 2H-3,1-Benzoxazine-2,4(1H)-dione
2H-3,1-Benzoxazine-2,4(1H)-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-3,1-Benzoxazine-2,4(1H)-dione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.
Status: Active Update: 25-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18515
Isatoic anhydride: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn eye irritant; May cause skin sensitization; [eChemPortal: ESIS] Danger of skin sensitization; [MAK] An irritant; May cause skin sensitization; [MSDSonline] See ACID ANHYDRIDES.
Hazard Classes and Categories
Skin Sens. 1 (94.8%)
Eye irritation - category 2
Eye Irrit. 2
독성 정보
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Non-Human Toxicity ExcerptsTESTED FOR ANTIFERTILITY EFFECTS IN MICE AFTER ORAL ADMIN FOR 21 DAYS, WITH MALES INTRODUCED @ END OF 1ST WK, & AFTER INJECTIONS TWICE DAILY FOR 5 DAYS. EFFECTIVE IN DECR NUMBER OF MICE WITH LITTERS @ LEAST 50%.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DM3100000
- 독성
- LD50 orally in Rabbit: > 6400 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- HS 번호
- 29349990
- risk_code
- 36-43
- hazard_code
- Xi
- safety_code
- 24-26-37
- F 고인화성물질
- 3
- 자연 발화 온도
- >600 °C
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 118-48-9(Hazardous Substances Data)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.
용도 및 제조
Uses
Used to make polymer curing agents, anthranilic esters, heterocyclic compounds, benzyne, saccharin, methyl anthranilate, and pesticides; Also used as a corrosion inhibitor in engine lubricants and as a modifier of natural and synthetic polymers and resins; [HSDB]
Plastic Composites Manufacturing [Category: Industry]
INTERMEDIATE FOR POLYMER CURING AGENTS, ANTHRANILIC ESTERS, HETEROCYCLIC COMPD, & BENZYNE
CHEM INT FOR SACCHARIN, METHYL ANTHRANILATE, PESTICIDES (EG, GUTHION); CORROSION INHIBITOR IN ENGINE LUBRICANTS; MODIFIER OF NATURAL & SYNTHETIC POLYMERS & RESINS
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
2023: 100,000 - <250,000 lb
(1977) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Industry UsesIntermediate
Methods of ManufacturingPASSING PHOSGENE INTO A SOLUTION OF ANTHRANILIC ACID IN AQUEOUS HYDROCHLORIC ACID
Formulations/PreparationsGRADE: TECHNICAL, 96% MIN
General Manufacturing Information
Not Known or Reasonably Ascertainable
2H-3,1-Benzoxazine-2,4(1H)-dione: ACTIVE
A BICYLIC MOLECULE COMPOSED OF A BENZENE RING ATTACHED @ ORTHO & META POSITIONS TO HETEROCYCLIC RING. IT FORMS USEFUL ANTHRANILIC ACID DERIVATIVES BY REACTION WITH HYDROGEN.
응용 분야
용도Isatoic anhydride is a potent inactivator of α-chymotrypsin and inactivates stoichiometrically. Isatoic Anhydride is an important compound in the preparation of serine protease inhibitors.
제조 방법
Phosphorus tribromide (0.035 mol) was added to a solution of N-carbethoxy- or N-carbobenzoxy-anthranilic acid (0.1 mol;prepared by coupling anthranilic acid with the corresponding carbalkoxy chloride in the usual way) in anhydrous diethyl ether (100 mL). After 24 h at room temperature, isatoic anhydride had separated as a microcrystalline product. It was collected by filtration, washed with dry diethyl ether, and recrystallized from ethanol. Yield ca. 90%.
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하류 제품
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추가 설명
정의A bicyclic molecule composed of a benzene ring attached at the oand mpositions to a heterocyclic ring. It forms useful anthranilic acid derivatives by reaction with hydrogen.
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