CAS 15570-12-4 3-Methoxybenzenethiol (HCID 84989)

Names & identifiers

Preferred name: 3-Methoxybenzenethiol
IUPAC: 3-methoxybenzenethiol
English name: 3-Methoxybenzenethiol
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

3-Methoxybenzenethiol3-MethoxythiophenolBenzenethiol, 3-methoxy-m-Methoxythiophenolm-methoxybenzenethiolmeta-MethoxybenzenethiolGU3GP933SPEINECS 239-617-7m-Methoxy phenyl mercaptan(M-METHOXYPHENYL)THIOLBENZENETHIOL, M-METHOXY-DTXSID3074652

Show more names

Methoxybenzenethiol3-Methoxy2-Thioanisole3-Mercaptoanisolmeta-thioguaiacol

QMVAZEHZOPDGHA-UHFFFAOYSA-RefChem:94626DTXCID2035011239-617-7InChI=1/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3QMVAZEHZOPDGHA-UHFFFAOYSA-N15570-12-43-Mercaptoanisole

Database identifiers

CAS: 15570-12-4
PubChem CID: 84989
DTXSID: DTXSID3074652
ChEMBL: CHEMBL122066
UNII: GU3GP933SP
EC Number: 239-617-7
Nikkaji: J149.910F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 10.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 85

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 264.4 · 264.4-268.3 °C (decomp)
Boiling point: 223 · 223-226 °C (lit.)
Density: 1.13 g/mL · 1.13 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.587(lit.)
Flash point: 205 °F · 205 °F
storage temp.: 2 · 2-8°C
pka: 6.36 · 6.36±0.10(Predicted)
form: clear liquid
Specific Gravity: 1.13 · 1.130
color: Colorless to Almost colorless
Water Solubility: Not miscible or difficult to mix in water. Soluble in methanol, benzene, hexane, toluene and dichloromethane.
Sensitive: Stench
BRN: 2041496 · 2041496
InChI: 1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3
InChIKey: QMVAZEHZOPDGHA-UHFFFAOYSA-N
SMILES: COc1cccc(S)c1
LogP: 2.32 · 2.320 (est)
CAS DataBase Reference: 15570 · 15570-12-4(CAS DataBase Reference)
FDA UNII: 3 GP933SP · GU3GP933SP
NIST Chemistry Reference: meta-Methoxybenzenethiol(15570-12-4)
EPA Substance Registry System: 3 · Benzenethiol, 3-methoxy- (15570-12-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37-37/39
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
F: 13 · 13
Hazard Note: Harmful/Stench
HazardClass: IRRITANT, STENCH
PackingGroup: III
HS Code: 29309070 · 29309070
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (27%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 2 (27%)

Safety data

F: 13
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29309070
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Stench
safety_code: 26-36/37-37/39
hazard_class: IRRITANT, STENCH
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesLabelled analogue 3-Methoxy cy as phencyclidine but differs in terms binding affinity. 3-Methoxy

Uses3-Methoxythiophenol is used in the preparation of allenes.

Upstream & downstream products

Upstream raw materials

Carbamothioic acid, N,N-dimethyl-, S-(3-methoxyphenyl) ester Carbamothioic acid, N,N-dimethyl-, O-(3-methoxyphenyl) ester Disulfide, ethyl 3-methoxyphenyl (9CI)3-Methoxy-phenylthioaceticacid 3-METHOXY THIOANISOLE 3-Iodoanisole

Downstream products

Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-4-METHOXYBENZENETHIOL 2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol Benzo[b]thiophene-2-sulfonamide, 4-hydroxy-Benzo[b]thiophene, 4-methoxy-3-methyl-

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

171 records

New reaction record

HRID 15214As reactantuspto-grants-2010_06

HRID 22994As reactantuspto-grants-2005_02

HRID 33754As reactantuspto-grants-2008_09

HRID 105562As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 115686As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 122504As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 129593As reactantuspto-grants-1995_11

HRID 136103As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information