기본 정보
- 표준 SMILES
NC(=S)Cc1ccccc1- InChIKey
CJXBHFANXQMZBF-UHFFFAOYSA-N- 분자식
- C8H9NS
- 평균 분자량
- 151.23 g/mol
- 단동위원소 질량
- 151.04557046
이름 및 식별자
- 우선 이름
- 2-Phenylethanethioamide
- IUPAC
- 2-phenylethanethioamide
- 현지명
- 2-페닐에탄티오아미드
- 영어명
- 2-Phenylethanethioamide
- 분자식
- C8H9NS
- 분자량
- 151.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
645-54-5- PubChem CID
- 731368
- DTXSID
DTXSID40983060- UNII
- LLS5738GKL
- EC Number
- 678-916-0
- Nikkaji
- J114.006J
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 58.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 116
물리화학적 성질
- 녹는점
- 96 · 96-98°C
- 끓는 점
- 277.3 · 277.3±33.0℃ (760 Torr)
- 밀도
- 1.155 · 1.155±0.06 g/cm3 (20 ºC 760 Torr)
- 인화점
- 121.5 · 121.5±25.4℃
- 저장 조건
- 2 · Storage temp. 2-8°C
- 산도 계수 (pKa)
- 13.1 · 13.10±0.29(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- White to Orange to Green
- 수용성
- 물에 약간 용해됨(1.8g/L)(25°C).
- InChI
- InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
- InChIKey
- CJXBHFANXQMZBF-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=S)=CC=CC=C1
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.
Warning
H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (22.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (22.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 9 reports by companies.;There are 5 notifications provided by 8 of 9 reports by companies with hazard statement code(s).;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
안전 데이터
- HS 번호
- 2924190090
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도2-Phenylthioacetamide find extensive use in organic synthesis. N-bromo and N-chloro succinimides are halogenating agents. Phthalimides are used in the synthesis of primary amines.
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