4-Methylbenzene-1-sulfinate

HCID 277296

Notes Reactions

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Basic information

CAS: 207801-20-5
Standard SMILES: Cc1ccc(S(=O)[O-])cc1
InChIKey: FXJVNINSOKCNJP-UHFFFAOYSA-M
Molecular formula: C7H7O2S-
Average molar mass: 155.2 g/mol
Monoisotopic mass: 155.01722404

Names & identifiers

Preferred name: 4-Methylbenzene-1-sulfinate
IUPAC: 4-methylbenzenesulfinate
English name: p-Toluenesulfinic acid sodium salt
Molecular formula: C7H7NaO2S.xH2O
Molecular weight: 178.18

Names & synonyms

4-Methylbenzene-1-sulfinateDTXSID20942998RefChem:1071142DTXCID5013713784-methylbenzenesulfinatep-toluenesulfonic acid monohydridebenzenesulfinate, 4-methyl-, sodium salt1-Methyl-4-sulfonylbenzeneTosHp-toluenesulfinateC7H7O2S-SCHEMBL13743035

Show more names

SodiuM p-toluenesulfinate hydrate,97%SodiuM p-toluenesulfinate hydrate 97%p-Toluenesulfinic acid hydrate sodium saltBenzenesulfinic acid,4-Methyl-, sodiuM salt, hydrateBenzenesulfinic acid,4-Methyl-, sodiuM salt, hydrate (1:1:)

SCHEMBL27699314SCHEMBL27747470SCHEMBL27808042FXJVNINSOKCNJP-UHFFFAOYSA-Mp-toluene sulfonic acid monohydridep-toluenesulfonic acid mono hydrideALBB-026935AKOS015889594

Database identifiers

CAS: 207801-20-5
PubChem CID: 277296
DTXSID: DTXSID20942998
Nikkaji: J1.175.619K

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: -1
Complexity: 122

Physicochemical properties

Melting point: 300 °C · >300 °C(lit.)
form: Crystalline Powder or Flakes
color: White to off-white
BRN: 5682448 · 5682448
InChI: 1S/C7H8O2S.Na.H2O/c1-6-2-4-7(5-3-6)10(8)9;;/h2-5H,1H3,(H,8,9);;1H2/q;+1;/p-1
InChIKey: WUHWAOGAJFMIFU-UHFFFAOYSA-M
SMILES: O.[Na+].Cc1ccc(cc1)S([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312
Precautionary statements: 264 · P264-P270-P280-P301+P312-P302+P352+P312-P362+P364
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 2 · 2
RTECS: 4725000 · XT4725000
F: 3 · 3
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2

Safety & regulation

Safety data

F: 3
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
rtecs: XT4725000
hs_code: 29309090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P302+P352+P312-P362+P364

Chemistry & industry

Applications

UsesP-TOLUENESULFINIC ACID SODIUM SALT is used as grouting material curing agent. Can be used in organic synthesis and pharmaceuticals.

Suppliers41 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]

Related reactions

37 records

New reaction record

HRID 116542As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 121234As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 151007As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166560As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 175954As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 181912As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 211179As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 211507As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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