이소티오시안산메타토릴에스테르

m-Tolylisothiocyanate

HCID 69304CAS 621-30-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc(N=C=S)c1
InChIKey: BDPQUWSFKCFOST-UHFFFAOYSA-N
분자식: C8H7NS
평균 분자량: 149.21 g/mol
단동위원소 질량: 149.02992022

이름 및 식별자

우선 이름: m-Tolylisothiocyanate
IUPAC: 1-isothiocyanato-3-methylbenzene
현지명: 이소티오시안산메타토릴에스테르
영어명: 3-Methylphenyl isothiocyanate
분자식: C8H7NS
분자량: 149.21

이름 및 동의어

m-Tolyl isothiocyanate621-30-73-Methylphenyl isothiocyanatem-tolylisothiocyanateBenzene, 1-isothiocyanato-3-methyl-Q9QG8LTY5UEINECS 210-677-6DTXSID70211146RefChem:800410DTXCID70133637210-677-61-Isothiocyanato-3-methylbenzene

이름 더 보기

메타-톨릴아이소티오사이안산이소티오시안산메타토릴에스테르메타-톨릴 아이소티오사이안산m-TolylIsothiocyanate>m-Tolyl isothiocyanate 97%m-Tolyl isothiocyanate,98%Intertoluene isothiocyanate3-Methyl-1-isothiocyanatobenzene

3-Tolyl isothiocyanate1-isothiocyanato-3-methyl-benzeneMFCD00004807Isothiocyanic Acid m-Tolyl Esterisothiocyanato-3-methylbenzeneEN300-17835UNII-Q9QG8LTY5UFT-0615939

데이터베이스 식별자

CAS: 621-30-7
PubChem CID: 69304
DTXSID: DTXSID70211146
UNII: Q9QG8LTY5U
EC Number: 210-677-6
Nikkaji: J134.609A

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 239 °C · 239 °C
끓는 점: 243 °C · 243 °C (lit.)
밀도: 1.103 g/mL · 1.103 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.6328(lit.)
인화점: 222 °F · 222 °F
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 투명한 액체
색상: Light orange to Yellow to Green
Specific Gravity: 1.103 · 1.103
수용성: 분해될 수 있음
BRN: 878488 · 878488
InChI: 1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey: BDPQUWSFKCFOST-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)N=C=S
NIST: M-tolyl isothiocyanate(621-30-7)

화학적 성질

CLEAR FAINTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information3-METHYLPHENYL ISOTHIOCYANATE: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
ridadr: 2206
HS 번호: 29309090
risk_code: 20/21/22-36/37/38-42/43-23/24/25
hazard_code: Xn,T
safety_code: 26-37/39-45-36/37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids