기본 정보
- 표준 SMILES
COc1ccc2nc(N)sc2c1- InChIKey
KZHGPDSVHSDCMX-UHFFFAOYSA-N- 분자식
- C8H8N2OS
- 평균 분자량
- 180.23 g/mol
- 단동위원소 질량
- 180.03573388
개요
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Amino-6-methoxybenzothiazole
- IUPAC
- 6-methoxy-1,3-benzothiazol-2-amine
- 현지명
- 2-아미노-6-메톡시벤조티아졸
- 영어명
- 2-Amino-6-methoxybenzothiazole
- 분자식
- C8H8N2OS
- 분자량
- 180.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1747-60-0- PubChem CID
- 15630
- DTXSID
DTXSID9024485- ChEMBL
CHEMBL97797- UNII
- LAT2842YVX
- EC Number
- 217-130-0
- Nikkaji
- J37.323K
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 76.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 167
실험 및 물리화학적 성질
Physical Description
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Off-white to light tan solid; [CAMEO] Powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 165 · 165-167 °C (lit.)
- 끓는 점
- 240 °C · 240°C
- 밀도
- 1.2425 · 1.2425 (rough estimate)
- 굴절률
- 1.569 · 1.5690 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- very slightly in Methanol
- 산도 계수 (pKa)
- 1 · pK1: 4.50(+1) (25°C)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 베이지색
- 수용성
- 21 °C에서 · 21°C에서 <0.1g/100mL
- 안정성
- 안정적이지만 빛에 민감할 수 있습니다. 강한 산화제와 호환되지 않습니다.
- InChI
- InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- KZHGPDSVHSDCMX-UHFFFAOYSA-N
- SMILES
- S1C2=CC(OC)=CC=C2N=C1N
- EPA
- 2 · 2-Amino-6-methoxybenzothiazole (1747-60-0)
화학적 성질
off-white to tan-coloured powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2-Benzothiazolamine, 6-methoxy-
Status: Active Update: 07-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33192
2-Benzothiazolamine, 6-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 및 보호
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.
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.
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)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL2100000
- ridadr
- 2811
- 독성
- mouse,LD50,intravenous,140mg/kg (140mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
- HS 번호
- 29342080
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-01435
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도2-Amino-6-methoxybenzothiazole was used as building block in the syntheses of novel series of Schiff bases and 4-thiazolidinones. It was used in the synthesis of 2-cyano-6-methoxybenzothiazole, key intermediate for the synthesis of firefly luciferin.
일반 설명Fine off-white to light tan powder.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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