3-(Phenylmethyl)-2-piperidinone

HCID 4438995CAS 81976-72-9

기본 정보

표준 SMILES: O=C1NCCCC1Cc1ccccc1
InChIKey: XVRZLXVKQFICTC-UHFFFAOYSA-N
분자식: C12H15NO
평균 분자량: 189.25 g/mol
단동위원소 질량: 189.1153641

이름 및 식별자

우선 이름: 3-(Phenylmethyl)-2-piperidinone
IUPAC: 3-benzylpiperidin-2-one
영어명: 3-benzylpiperidin-2-one
분자식: C12H15NO
분자량: 189.25

이름 및 동의어

3-benzylpiperidin-2-one81976-72-93-(Phenylmethyl)-2-piperidinoneDTXSID501303777RefChem:495834DTXCID501733807840-734-63-phenylmethyl-2-piperidinone3-benzyl-2-piperidone3-benzyl-2-pipe-ridone3-phenylmethylpiperid-2-oneCHEMBL144481

이름 더 보기

2-Piperidinone, 3-(phenylmethyl)-

SCHEMBL1830233SCHEMBL5755963XVRZLXVKQFICTC-UHFFFAOYSA-NGDA97672AKOS033615926EBC-612523EN300-175068G53845

데이터베이스 식별자

CAS: 81976-72-9
PubChem CID: 4438995
DTXSID: DTXSID501303777
ChEMBL: CHEMBL144481
EC Number: 840-734-6
Nikkaji: J2.450.447F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 196

물리화학적 성질

끓는 점: 374.4 · 374.4±11.0 °C(Predicted)
밀도: 1.067 · 1.067±0.06 g/cm3(Predicted)
산도 계수 (pKa): 16.61 · 16.61±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.