메틸2-이소티오시아나토아세트산

Methyl 2-isothiocyanatoacetate

HCID 140795CAS 21055-37-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)CN=C=S
InChIKey: GOWGDPFDGIPFIK-UHFFFAOYSA-N
분자식: C4H5NO2S
평균 분자량: 131.16 g/mol
단동위원소 질량: 131.00409958

이름 및 식별자

우선 이름: Methyl 2-isothiocyanatoacetate
IUPAC: methyl 2-isothiocyanatoacetate
현지명: 메틸2-이소티오시아나토아세트산
영어명: Methyl 2-isothiocyanatoacetate
분자식: C4H5NO2S
분자량: 131.15

이름 및 동의어

Methyl 2-isothiocyanatoacetateDTXSID30175275NSC 218418RefChem:157353DTXCID8097766GOWGDPFDGIPFIK-UHFFFAOYSA-N21055-37-8Methyl isothiocyanatoacetateAcetic acid, 2-isothiocyanato-, methyl estermethyl 2-isothiocyanato acetateMETHYL2-ISOTHIOCYANATOACETATEMFCD00041119

이름 더 보기

메틸2-이소티오시아나토아세트산2-Methyl isothiocyanate2-isothiocyanatoacetatethyl 2-isothiocyanatoacetateMETHYL 2-ISOTHIOCYATOACETATEGlycine,N-carbonothioyl-,methylesterIsothiocyanatoacetic acid methyl ester

Acetic acid, isothiocyanato-, methyl esterMethyl 2-isothiocyanoacetatemethyl-2-isothiocyanatoacetateMethyl isothiocyanatoacetate #SCHEMBL544155Methyl N-(thioxomethylene)glycinateNSC218418AKOS000212196

데이터베이스 식별자

CAS: 21055-37-8
PubChem CID: 140795
DTXSID: DTXSID30175275
EC Number: 670-339-2
Nikkaji: J364.661K

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 70.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 128

물리화학적 성질

끓는 점: 138 °C · 138 °C
밀도: 1.21 · 1.210
굴절률: 1.52 · 1.5200
인화점: 137 · 137-138°C/35mm
BRN: 2074764 · 2074764

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (83.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 6 reports by companies from 3 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.