CAS 77472-39-0 (3-Nitrobenzyl)mercaptan (HCID 3294432)

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Basic information

CAS: 77472-39-0
Standard SMILES: O=[N+]([O-])c1cccc(CS)c1
InChIKey: MNNASYKPIIJEJF-UHFFFAOYSA-N
Molecular formula: C7H7NO2S
Average molar mass: 169.2 g/mol
Monoisotopic mass: 169.01974946

Names & identifiers

Preferred name: (3-Nitrobenzyl)mercaptan
IUPAC: (3-nitrophenyl)methanethiol
English name: (3-Nitrobenzyl)mercaptan 97
Molecular formula: O2NC6H4CH2SH
Molecular weight: 169.2

Names & synonyms

(3-Nitrobenzyl)mercaptan77472-39-0DTXSID50391157RefChem:207771DTXCID00342018(3-Nitrophenyl)methanethiolMFCD00024542SCHEMBL1024103(3-Nitrobenzyl)mercaptan, 97%AKOS015888865AT13682AS-81154

Show more names

BenzeneMethanethiol,3-nitro-(3-Nitrobenzyl)Mercaptan 97%(3-Nitrobenzyl)mercaptan 97(3-Nitrobenzyl)mercaptan 97%(3-Nitrophenyl)methanethiol - [N89531]

CS-0168892EN300-1085536SCHEMBL2497572(3-NITROBENZYL)MERCAPTAN 97SY257935F690953

Database identifiers

CAS: 77472-39-0
PubChem CID: 3294432
DTXSID: DTXSID50391157
Nikkaji: J2.928.744I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 46.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Physicochemical properties

bulk density: 1.27 g/mL · 1.270g/mL
refractive index: 20 · n20/D 1.6070(lit.)
Flash point: 180 °F · >180 °F
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Colorless to light yellow Solid-liquid mixture
InChI: 1S/C7H7NO2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2
InChIKey: MNNASYKPIIJEJF-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc(CS)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 24 · 24/25
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN 3334
safety_code: 24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Suppliers29 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

Related reactions

1 records

New reaction record

HRID 541930As reactantuspto-grants-2014_10

Compound notes

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