1-Isocyanato-3,5-dimethoxybenzene

HCID 2736200

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Basic information

CAS: 54132-76-2
Standard SMILES: COc1cc(N=C=O)cc(OC)c1
InChIKey: LEKQOUWMYSIQII-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: 1-Isocyanato-3,5-dimethoxybenzene
IUPAC: 1-isocyanato-3,5-dimethoxybenzene
English name: 3,5-DIMETHOXYPHENYL ISOCYANATE
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

1-isocyanato-3,5-dimethoxybenzene54132-76-2DTXSID70371198RefChem:231136DTXCID803222323,5-Dimethoxyphenyl isocyanate1-isocyanato-3,5-dimethoxy-benzeneMFCD000138623,5-DIMETHOXYPHENYLISOCYANATE(3,5-dimethoxy)phenyl isocyanate3,5-Dimethoxyphenyl isocyanate, 98%AB01130

Show more names

NOT IN STOCK1,3-Dimethoxy-5-isocyanatobenzene3,5-Dimethoxyphenyl isocyanate 98%Benzene, 1-isocyanato-3,5-dimethoxy-3,5-Dimethoxyphenyl isocyanate, tech1-isocyanato-3,5-dimethoxybenzene(SALTDATA: FREE)

EN300-1468983,5-DimethoxypBB 0261870SCHEMBL1352763,5-dimethoxy-phenyl-isocyanateALBB-003025STR06380BBL037651

Database identifiers

CAS: 54132-76-2
PubChem CID: 2736200
DTXSID: DTXSID70371198
EC Number: 625-992-8
Nikkaji: J410.668G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 33 · 33-36 °C(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
InChIKey: LEKQOUWMYSIQII-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 26 · 26-36
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2929100090 · 2929100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT 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

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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 2929100090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-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: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338