Adamantan-1-yl-dichloro-acetic acid methyl ester

HCID 10401264CAS 709031-34-5

기본 정보

표준 SMILES: COC(=O)C(Cl)(Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: ZEZXZGHHYYOONC-UHFFFAOYSA-N
분자식: C13H18Cl2O2
평균 분자량: 277.18 g/mol
단동위원소 질량: 276.0683852

이름 및 식별자

우선 이름: Adamantan-1-yl-dichloro-acetic acid methyl ester
IUPAC: methyl 2-(1-adamantyl)-2,2-dichloroacetate

이름 및 동의어

adamantan-1-yl-dichloro-acetic acid methyl esterRefChem:552932615-200-9SCHEMBL3294818ZEZXZGHHYYOONC-UHFFFAOYSA-NDTXSID401206336709031-34-5Methyl (adamantan-1-yl)(dichloro)acetatemethyl alpha,alpha-dichloro-1-adamantylacetateMethyl I+/-,I+/--dichlorotricyclo[3.3.1.13,7]decane-1-acetate

데이터베이스 식별자

CAS: 709031-34-5
PubChem CID: 10401264
DTXSID: DTXSID401206336
EC Number: 615-200-9
Nikkaji: J3.437.135K

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 310

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.