2,3,5-Trimethylphenol

HCID 12769CAS 697-82-5

기본 정보

표준 SMILES: Cc1cc(C)c(C)c(O)c1
InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N
분자식: C9H12O
평균 분자량: 136.19 g/mol
단동위원소 질량: 136.088815

이름 및 식별자

우선 이름: 2,3,5-Trimethylphenol
IUPAC: 2,3,5-trimethylphenol
영어명: 2,3,5-Trimethylphenol
분자식: C9H12O
분자량: 136.19098

이름 및 동의어

2,3,5-TRIMETHYLPHENOL697-82-5IsopseudocumenolPhenol, 2,3,5-trimethyl-1-Hydroxy-2,3,5-trimethylbenzene6-HYDROXYPSEUDOCUMENEDTXSID3047184Phenol, 2,3,5(or 3,4,5)-trimethyl-1S1061ZBQ1NSC 5296NSC-5296EINECS 211-806-9

이름 더 보기

DTXCID1027184CHEBI:38570METACRESOL IMPURITY M [EP IMPURITY]METACRESOL IMPURITY M (EP IMPURITY)RefChem:441843Phenol, 2,3,5trimethyl1Hydroxy2,3,5trimethylbenzene211-806-9

데이터베이스 식별자

CAS: 697-82-5、70969-66-3
PubChem CID: 12769
DTXSID: DTXSID3047184
ChEMBL: CHEMBL3182604
ChEBI: CHEBI:38570
UNII: 1S1061ZBQ1
EC Number: 211-806-9
Nikkaji: J43.368C

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 111

실험 및 물리화학적 성질

Physical DescriptionBeige fibers or powder; [Alfa Aesar MSDS]

Kovats Retention Index · 3건

1235；1235；1236；1246；1260；1278；1247；1260；1242

1276.1；1277.2；1279.7；1276.1；1275；1296；1275.6；1267.5；1273；1275；214.7；217.22

2228；2211；2248

물리화학적 성질

녹는점: 93.5 °C · 93.5 °C
끓는 점: 230.5 °C · 230.5 °C
밀도: 0.996 · 0.996±0.06 g/cm3(Predicted)
산도 계수 (pKa): 10.53 · 10.53±0.15(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (37.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (62.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (62.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (57.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, 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 157 reports by companies from 12 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

Regulatory Information · 3건

Chemical: Phenol, 2,3,5-trimethyl-

Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19015；Status: Active Update: 26-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/31966

2,3,5-Trimethylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1C (37.6%)；Skin Irrit. 2 (62.4%)；Eye Irrit. 2 (62.4%)；STOT SE 3 (57.3%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.