CAS 886372-05-0 Methyl 4-chloro-6-methylpyridine-3-carboxylate (HCID 20691977)

기본 정보

CAS: 886372-05-0
표준 SMILES: COC(=O)c1cnc(C)cc1Cl
InChIKey: VAKBQHRUUZLSLW-UHFFFAOYSA-N
분자식: C8H8ClNO2
평균 분자량: 185.61 g/mol
단동위원소 질량: 185.0243562

이름 및 식별자

우선 이름: Methyl 4-chloro-6-methylpyridine-3-carboxylate
IUPAC: methyl 4-chloro-6-methylpyridine-3-carboxylate
현지명: 4-클로로-6-메틸-니코티닉산메틸에스테르
영어명: 4-Chloro-6-methyl-nicotinic acid methyl ester
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

886372-05-0METHYL 4-CHLORO-6-METHYLPYRIDINE-3-CARBOXYLATEDTXSID30609404RefChem:816355DTXCID70560161824-857-2METHYL 4-CHLORO-6-METHYLNICOTINATEMFCD073749194-CHLORO-6-METHYL-NICOTINIC ACID METHYL ESTERmethyl 4-chloro-6-methyl-pyridine-3-carboxylateAKOS006286323BS-23976

이름 더 보기

4-클로로-6-메틸-니코티닉산메틸에스테르-CHLORO-6-METHYL-NICOTINIC ACID METHYL ESTERMethyl 4-chloro-6-methypyridine-3-carboxylate4-Chloro-6-methyl-3-pyridinecarboxylic acid methyl estermethyl 4-chloro-6-methylpyridine-3-carboxylate - [AC78694]3-Pyridinecarboxylic acid, 4-chloro-6-methyl-, methyl ester

SY041710CS-0081042EN300-1724913Methyl4-chloro-6-methylnicotinateFT-06473194-CHLORO-6-METHYLA861639SCHEMBL2217864

데이터베이스 식별자

CAS: 886372-05-0
PubChem CID: 20691977
DTXSID: DTXSID30609404
EC Number: 824-857-2

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

끓는 점: 242.7 · 242.7±35.0 °C(Predicted)
밀도: 1.247 · 1.247±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 2.84 · 2.84±0.10(Predicted)
InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(9)6(4-10-5)8(11)12-2/h3-4H,1-2H3
InChIKey: VAKBQHRUUZLSLW-UHFFFAOYSA-N
SMILES: C1=NC(C)=CC(Cl)=C1C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (50%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；Resp. Sens. 1 (50%)；STOT SE 3 (100%)