기본 정보
- 표준 SMILES
Cc1ccccc1CO- InChIKey
XPNGNIFUDRPBFJ-UHFFFAOYSA-N- 분자식
- C8H10O
- 평균 분자량
- 122.16 g/mol
- 단동위원소 질량
- 122.07316494
개요
2-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the ortho hydrogens has been replaced by a hydroxymethyl group. It is a methylbenzyl alcohol, a member of toluenes and an aromatic primary alcohol.
이름 및 식별자
- 우선 이름
- 2-Methylbenzyl alcohol
- IUPAC
- (2-methylphenyl)methanol
- 영어명
- 2-Methylbenzyl alcohol
- 분자식
- C8H10O
- 분자량
- 122.16
이름 및 동의어
2-Methylbenzyl alcohol89-95-2o-tolylmethanol(2-Methylphenyl)methanolo-Methylbenzyl alcoholBenzenemethanol, 2-methyl-7L3M6Y04NCNSC-91DTXSID8059001ortho-methylbenzyl alcoholRefChem:475979DTXCID1048671
이름 더 보기
O-TOLYLCARBINOL2-Tolylmethanol2-TOLYL CARBINOLα-Hydroxy-o-xyleneRARECHEM AL BD 0047
201-954-2o-Tolyl alcoholalpha-Hydroxy-o-xyleneBenzyl alcohol, o-methyl-2-METHYLBENZENEMETHANOLMFCD00004622toluene-methanol(2-methylphenyl)methan-1-ol
데이터베이스 식별자
- CAS
89-95-2- PubChem CID
- 6994
- DTXSID
DTXSID8059001- ChEBI
CHEBI:27724- UNII
- 7L3M6Y04NC
- EC Number
- 201-954-2
- Nikkaji
- J132.821B
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 80.6
실험 및 물리화학적 성질
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.58
Physical DescriptionWhite solid; mp = 33-37 deg C; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 33 · 33-36 °C(lit.)
- 끓는 점
- 109 · 109-110 °C14 mm Hg(lit.)
- 밀도
- 1.023 · 1.0230
- 증기압
- 0.75 mm · 0.75 mm Hg ( 86 °C)
- 굴절률
- 20 · n20/D 1.5408(lit.)
- 인화점
- 220 °F · 220 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
- 산도 계수 (pKa)
- 14.37 · 14.37±0.10(Predicted)
- 물리적 상태
- powder to lump
- 색상
- 흰색에서 거의 흰색
- BRN
- 1929783 · 1929783
- Henry's Law Constant
- 2.2 · 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
- InChIKey
- XPNGNIFUDRPBFJ-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1CO
- LogP
- 1.62 · 1.620
- NIST
- 2 · Benzenemethanol, 2-methyl-(89-95-2)
- EPA
- 2 · 2-Methylbenzyl alcohol (89-95-2)
화학적 성질
white crystalline low melting solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenemethanol, 2-methyl-
Benzenemethanol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.
Hazard Classes and CategoriesAcute Tox. 4 (90.5%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339990
- risk_code
- 36/37/38-41-22
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26-39
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites2 Methylbenzylalcohol is a known human metabolite of o-xylene.
응용 분야
용도2-Methylbenzyl alcohol is widely used strong mobile phase additive in HPLC. it can be used to produce 2-methyl-benzaldehyde at temperature of 20°C. It will need reagent pyridinium chlorochromate with reaction time of 10 min.
상·하류 제품 정보
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하류 제품
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