Methyl benzenesulfonate

HCID 6630
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기본 정보

CAS
80-18-2
표준 SMILES
COS(=O)(=O)c1ccccc1
InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-N
분자식
C7H8O3S
평균 분자량
172.2 g/mol
단동위원소 질량
172.01941512

이름 및 식별자

우선 이름
Methyl benzenesulfonate
IUPAC
methyl benzenesulfonate
영어명
Methyl benzenesulfonate
분자식
C7H8O3S
분자량
172.2

이름 및 동의어

METHYL BENZENESULFONATE80-18-2Benzenesulfonic acid, methyl esterMethyl benzenesulphonateMethyl besylatemethylbenzenesulfonate20ND3-5Methyl ester of benzenesulphonic acidMFCD00014737METHYL BENZENE SULFONATENSC-321469X50842RM
이름 더 보기
nsc06624AKOS BBS-00004424Methyl benzenesulfonMethylbenzoxysulfonateMethyl Benzensulfonate
Benzenesulfonic Acid Methyl EsterCCRIS 9156Atracurium Impurity 38NSC 3214EINECS 201-256-8NSC 06624BRN 0908448AI3-06624

데이터베이스 식별자

CAS
80-18-2
PubChem CID
6630
DTXSID
DTXSID5052549
UNII
69X50842RM
EC Number
201-256-8、690-039-5
Nikkaji
J32.713A

물성

구조 계산 물성

XLogP
1.2
극성 표면적
51.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Collision Cross Section135.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052549]

물리화학적 성질

녹는점
-4 °C · -4 °C
끓는 점
147 · 147-150°C 13mm
밀도
1.3 · 1.3
굴절률
1.514 · 1.514-1.516
인화점
143 °C · 143 °C
저장 조건
2 · 2-8°C

화학적 성질

clear colourless to slightly brown liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory InformationStatus: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24983
Hazards Summary · 1건

Causes altered sleep time (including change in righting reflex) and convulsions in oral lethal-dose studies of mice and rats; Causes impaired liver function tests in 30-day intermittent oral studies of rats; [RTECS] Causes burns; Harmful by ingestion; Suspected mutagen; [Alfa Aesar MSDS] See Ethyl p-methylbenzenesulfonate.

Hazard Classes and Categories · 2건

Acute Tox. 4 (96.2%)

Acute Tox. 4 (100%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DB7151000
ridadr
3265
HS 번호
29051990
risk_code
34-22-43

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenesulfonic acid, methyl ester: ACTIVE

응용 분야

용도Methyl benzenesulfonate is a sulfonate ester which acts as a potential genotoxic impurity in drug substances. Further, it exerts genotoxic effects in bacterial and mammalian cell systems.

상·하류 제품 정보

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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