5-클로로이사토산무수물

5-Chloroisatoic anhydride

HCID 78480CAS 4743-17-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]c2ccc(Cl)cc2c(=O)o1
InChIKey: MYQFJMYJVJRSGP-UHFFFAOYSA-N
분자식: C8H4ClNO3
평균 분자량: 197.57 g/mol
단동위원소 질량: 196.9879707

이름 및 식별자

우선 이름: 5-Chloroisatoic anhydride
IUPAC: 6-chloro-1H-3,1-benzoxazine-2,4-dione
현지명: 5-클로로이사토산무수물
영어명: 5-Chloroisatoic anhydride
분자식: C8H4ClNO3
분자량: 197.58

이름 및 동의어

5-Chloroisatoic anhydride4743-17-32H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro-6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneNSC 75847EINECS 225-255-7NSC 139890AI3-61136DTXSID3063592RefChem:102384DTXCID8040565MYQFJMYJVJRSGP-UHFFFAOYSA-N

이름 더 보기

5-클로로이사토산무수물5-ChloroisatoicAKOS BBS-00002892TIMTEC-BB SBB0035705-Chloroisotoic anhydride5-CHLOROISATONIC ANHYDRIDE5-Chloroisatoic anyhydride5-Chloroisatoic anhydride 97%5-Chloroisatoic Anhydride >6-Chloro-1H-3,1-benzoxazine-2,4-dione

6-chloro-1h-benzo[d][1,3]oxazine-2,4-dione5-chloro-isatoic anhydride6-chloro-1H-3,1-benzoxazine-2,4-dioneMFCD000067016-Chloro-4H-3,1-benzoxazine-2,4(1H)-dione6-Chloro-2H-3,1-benzoxazine-2,4(1H)-dioneNSC758476-chloro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione

데이터베이스 식별자

CAS: 4743-17-3
PubChem CID: 78480
DTXSID: DTXSID3063592
EC Number: 225-255-7
Nikkaji: J236.703C

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 256

물리화학적 성질

녹는점: 300 °C · 300 °C (dec.) (lit.)
밀도: 1.54 · 1.540±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.76 · 9.76±0.20(Predicted)
색상: 회백색
InChI: 1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKey: MYQFJMYJVJRSGP-UHFFFAOYSA-N
SMILES: Clc1ccc2NC(=O)OC(=O)c2c1
EPA: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro- (4743-17-3)

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 42 reports by companies from 5 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2934999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro-: ACTIVE

응용 분야 · 1건

용도5-Chloroisatoic Anhydride was used as a reagent in the synthesis of 2-acetamidobenzamides bearing the 2-phenoxy functionality which display antiproliferative activity against certain tumor cell lines. Also used in the preparation of inhibitors of delta-5 desaturase.

제조 방법 · 1건

5-Chloroisatoic anhydride is prepared from 5-chloro indole (9c) by stirring in a 4:1 mixture of DMF/H2O for 16 h at room temperature. 1 H NMR (DMSO-d6): δ 11.85 (s, br., 1H), 7.96 (dd, J = 0.8, 8.7 Hz, 1H), 7.87 (dd, J = 2.3, 8.7 Hz, 1H), 7.09 (dd, J = 8.8, 0.8 Hz, 1H).